==== 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 1XVV . 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) . 20844.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 281 69.9 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 . 29 7.2 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 . 3 0.7 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 . 32 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 51 12.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 114 28.4 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 1 1 1 3 2 1 1 3 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 . 4 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 79 0, 0.0 2,-0.3 0, 0.0 377,-0.0 0.000 360.0 360.0 360.0 130.6 24.9 47.4 15.7 2 5 A P + 0 0 122 0, 0.0 0, 0.0 0, 0.0 0, 0.0 -0.339 360.0 135.9 -67.6 116.6 22.8 50.0 13.7 3 6 A M - 0 0 40 -2,-0.3 33,-0.0 31,-0.0 363,-0.0 -0.976 55.1 -96.9-158.1 143.8 24.5 50.8 10.4 4 7 A P - 0 0 51 0, 0.0 2,-0.8 0, 0.0 361,-0.1 -0.262 38.5-117.8 -59.0 147.7 23.5 51.2 6.7 5 8 A K + 0 0 158 5,-0.1 2,-0.3 6,-0.0 30,-0.1 -0.834 61.0 123.2 -94.2 109.9 23.9 48.3 4.4 6 9 A F + 0 0 16 -2,-0.8 4,-0.2 28,-0.3 3,-0.2 -0.962 31.7 37.6-155.9 167.6 26.5 49.2 1.7 7 10 A G S > S- 0 0 6 354,-0.7 3,-1.0 -2,-0.3 27,-0.1 0.142 90.6 -68.4 75.7 169.8 29.7 48.4 -0.1 8 11 A P T 3 S+ 0 0 61 0, 0.0 -1,-0.2 0, 0.0 26,-0.1 0.697 130.7 52.5 -69.2 -16.2 31.3 45.1 -1.0 9 12 A L T > S+ 0 0 25 24,-2.2 3,-1.9 -3,-0.2 27,-0.3 0.196 71.7 149.3-108.9 15.9 31.9 44.2 2.7 10 13 A A T < S+ 0 0 45 -3,-1.0 25,-0.2 23,-0.3 3,-0.1 -0.214 72.0 16.7 -47.2 131.7 28.4 44.8 4.2 11 14 A G T 3 S+ 0 0 54 23,-0.7 2,-0.4 1,-0.3 -1,-0.3 0.574 89.6 133.1 78.2 10.9 27.8 42.5 7.1 12 15 A L < - 0 0 19 -3,-1.9 24,-3.7 22,-0.3 2,-0.7 -0.779 50.2-140.4 -91.2 139.4 31.4 41.6 7.7 13 16 A R E +a 36 0A 13 -2,-0.4 74,-2.3 22,-0.2 75,-1.9 -0.893 26.2 174.1-110.6 111.3 32.5 41.8 11.3 14 17 A V E -ab 37 88A 1 22,-3.2 24,-2.8 -2,-0.7 2,-0.4 -0.937 9.6-172.1-121.3 136.6 35.9 43.3 11.9 15 18 A V E -ab 38 89A 1 73,-2.8 75,-2.6 -2,-0.4 2,-0.4 -0.992 6.4-171.4-128.3 134.8 37.6 44.2 15.2 16 19 A F E -ab 39 90A 0 22,-2.9 24,-2.9 -2,-0.4 2,-0.5 -0.985 15.7-169.4-132.6 143.8 40.9 46.1 15.7 17 20 A S E +ab 40 91A 33 73,-2.6 75,-2.4 -2,-0.4 2,-0.3 -0.990 46.5 93.7-122.9 120.2 43.2 46.9 18.5 18 21 A G - 0 0 9 22,-0.8 2,-0.2 -2,-0.5 75,-0.1 -0.868 52.8-123.9 166.5 159.2 46.0 49.4 17.7 19 22 A I + 0 0 85 -2,-0.3 4,-0.5 73,-0.2 2,-0.1 -0.716 65.7 6.0-120.7 169.7 47.0 53.1 17.8 20 23 A E S S- 0 0 43 -2,-0.2 29,-0.1 1,-0.2 117,-0.0 -0.347 110.3 -35.8 60.2-130.2 48.2 55.7 15.3 21 24 A I S > S+ 0 0 8 3,-0.1 4,-3.4 -2,-0.1 5,-0.3 0.958 116.0 58.4 -90.5 -62.2 48.2 54.8 11.7 22 25 A A H > S+ 0 0 16 1,-0.2 4,-1.8 2,-0.2 151,-0.1 0.821 113.4 28.2 -54.5 -60.1 49.1 51.1 10.8 23 26 A G H > S+ 0 0 1 -4,-0.5 4,-2.2 2,-0.2 5,-0.2 0.951 124.6 47.9 -65.8 -51.9 46.6 48.9 12.6 24 27 A P H > S+ 0 0 0 0, 0.0 4,-2.8 0, 0.0 5,-0.2 0.891 110.3 53.2 -57.9 -38.1 43.8 51.4 12.6 25 28 A F H X S+ 0 0 36 -4,-3.4 4,-1.6 1,-0.2 -2,-0.2 0.934 108.6 49.9 -61.7 -46.0 44.3 52.1 8.9 26 29 A A H X S+ 0 0 0 -4,-1.8 4,-0.7 -5,-0.3 -1,-0.2 0.879 116.9 41.2 -56.5 -43.2 44.0 48.4 8.2 27 30 A G H X S+ 0 0 0 -4,-2.2 4,-0.8 1,-0.2 3,-0.3 0.851 111.4 54.3 -76.5 -36.0 40.8 48.1 10.1 28 31 A Q H X S+ 0 0 8 -4,-2.8 4,-2.0 -5,-0.2 3,-0.2 0.787 95.6 66.4 -72.8 -28.0 39.2 51.4 9.0 29 32 A M H X S+ 0 0 16 -4,-1.6 4,-1.2 1,-0.2 -1,-0.2 0.916 97.2 57.3 -60.1 -39.5 39.6 50.5 5.3 30 33 A F H <>S+ 0 0 0 -4,-0.7 5,-2.1 -3,-0.3 3,-0.5 0.908 107.0 48.5 -50.6 -45.2 37.0 47.7 6.0 31 34 A A H ><5S+ 0 0 0 -4,-0.8 3,-1.2 1,-0.2 -2,-0.2 0.811 101.4 61.0 -72.0 -35.1 34.6 50.4 7.2 32 35 A E H 3<5S+ 0 0 13 -4,-2.0 331,-0.6 1,-0.2 -1,-0.2 0.825 110.0 46.3 -51.6 -33.3 35.1 52.7 4.2 33 36 A W T 3<5S- 0 0 42 -4,-1.2 -24,-2.2 -3,-0.5 -23,-0.3 0.215 129.7 -91.0-105.4 12.6 33.7 49.6 2.3 34 37 A G T < 5S+ 0 0 5 -3,-1.2 -23,-0.7 1,-0.3 -28,-0.3 0.580 74.9 141.0 99.8 11.6 30.7 48.8 4.5 35 38 A A < - 0 0 5 -5,-2.1 2,-0.9 -25,-0.2 -1,-0.3 -0.406 60.8-109.8 -76.6 158.6 32.1 46.3 7.1 36 39 A E E -a 13 0A 63 -24,-3.7 -22,-3.2 -27,-0.3 2,-0.5 -0.839 46.9-172.0 -89.4 108.9 31.0 46.5 10.7 37 40 A V E -a 14 0A 0 -2,-0.9 27,-2.2 25,-0.4 2,-0.5 -0.922 15.4-161.9-119.7 123.0 34.2 47.6 12.3 38 41 A I E -ac 15 64A 16 -24,-2.8 -22,-2.9 -2,-0.5 2,-0.6 -0.880 7.1-154.7-106.3 124.0 34.9 47.9 16.0 39 42 A W E -ac 16 65A 0 25,-3.2 27,-2.8 -2,-0.5 2,-0.5 -0.872 9.9-152.8 -98.5 119.2 37.7 50.0 17.2 40 43 A I E -ac 17 66A 10 -24,-2.9 -22,-0.8 -2,-0.6 2,-0.3 -0.851 15.4-179.8 -96.3 127.2 39.1 48.9 20.6 41 44 A E E - c 0 67A 7 25,-2.5 27,-1.1 -2,-0.5 5,-0.1 -0.852 34.5 -97.6-115.3 159.2 40.8 51.6 22.7 42 45 A N - 0 0 93 -2,-0.3 -1,-0.1 25,-0.2 5,-0.1 -0.109 30.1-123.5 -62.6 170.1 42.4 51.1 26.2 43 46 A V S S+ 0 0 12 24,-0.1 357,-0.2 353,-0.1 -1,-0.1 0.938 104.2 27.7 -82.6 -55.3 40.3 51.9 29.3 44 47 A A S S+ 0 0 105 352,-0.1 2,-0.2 355,-0.1 -1,-0.0 0.850 128.3 39.7 -80.1 -37.0 42.5 54.5 31.0 45 48 A W S S- 0 0 54 0, 0.0 2,-0.3 0, 0.0 -4,-0.0 -0.503 75.7-143.8 -99.4 174.0 44.2 55.8 27.9 46 49 A A - 0 0 41 -2,-0.2 -3,-0.1 -5,-0.1 -5,-0.0 -0.950 42.6 -66.0-135.8 157.0 42.7 56.5 24.5 47 50 A D > - 0 0 4 -2,-0.3 3,-1.3 1,-0.2 4,-0.1 -0.138 43.8-132.6 -41.5 127.7 44.1 56.1 20.9 48 51 A T G > S+ 0 0 56 1,-0.2 3,-1.9 2,-0.1 4,-0.2 0.724 98.2 76.9 -58.7 -26.8 47.0 58.5 20.5 49 52 A I G > S+ 0 0 2 1,-0.3 3,-3.0 2,-0.2 -1,-0.2 0.847 76.2 76.4 -53.8 -35.5 45.6 59.7 17.1 50 53 A R G < S+ 0 0 66 -3,-1.3 -1,-0.3 1,-0.3 -2,-0.1 0.598 79.7 72.1 -53.4 -14.4 43.0 61.7 19.0 51 54 A V G < S+ 0 0 121 -3,-1.9 -1,-0.3 -4,-0.1 -2,-0.2 0.695 77.5 93.8 -75.2 -20.2 45.8 64.3 19.7 52 55 A Q S < S- 0 0 88 -3,-3.0 -3,-0.0 -4,-0.2 0, 0.0 -0.573 75.7-140.2 -76.9 133.7 45.6 65.3 16.0 53 56 A P S S- 0 0 108 0, 0.0 -1,-0.1 0, 0.0 -3,-0.0 0.746 84.8 -4.8 -71.1 -25.6 43.3 68.3 15.4 54 57 A N S >> S+ 0 0 119 2,-0.0 3,-1.8 294,-0.0 4,-0.5 0.633 110.2 78.5-135.0 -40.3 41.7 67.2 12.1 55 58 A Y H >> S+ 0 0 74 1,-0.3 4,-2.6 2,-0.2 3,-1.6 0.823 86.3 64.6 -49.7 -43.8 43.1 63.9 10.6 56 59 A P H 3> S+ 0 0 3 0, 0.0 4,-2.1 0, 0.0 -1,-0.3 0.723 90.7 67.3 -55.5 -25.5 41.2 61.5 12.9 57 60 A Q H <4 S+ 0 0 35 -3,-1.8 311,-0.2 2,-0.2 -2,-0.2 0.852 113.3 31.2 -63.4 -35.5 37.9 62.8 11.4 58 61 A L H X< S+ 0 0 40 -3,-1.6 3,-1.1 -4,-0.5 -1,-0.2 0.900 122.6 47.9 -79.2 -52.2 38.9 61.1 8.2 59 62 A S H 3< S+ 0 0 8 -4,-2.6 -2,-0.2 1,-0.3 -31,-0.1 0.598 119.2 37.4 -77.6 -8.6 41.0 58.2 9.6 60 63 A R T >< S+ 0 0 2 -4,-2.1 3,-0.9 -5,-0.2 -1,-0.3 0.245 85.3 127.3-120.8 14.4 38.4 57.1 12.2 61 64 A R T < + 0 0 1 -3,-1.1 306,-0.2 1,-0.2 307,-0.1 -0.241 67.9 24.9 -68.8 159.4 35.1 57.7 10.3 62 65 A N T 3 S+ 0 0 0 304,-2.3 -25,-0.4 1,-0.2 2,-0.3 0.656 97.6 130.9 63.7 17.3 32.5 54.9 9.9 63 66 A L < - 0 0 4 -3,-0.9 2,-0.4 304,-0.3 -1,-0.2 -0.691 55.0-139.6-106.1 153.7 33.8 53.2 13.1 64 67 A H E -c 38 0A 24 -27,-2.2 -25,-3.2 -2,-0.3 2,-0.4 -0.936 27.4-134.2-104.6 134.3 32.2 51.9 16.3 65 68 A A E -c 39 0A 1 -2,-0.4 309,-1.3 -27,-0.2 2,-0.4 -0.763 23.8-179.4-101.0 132.7 34.1 52.7 19.5 66 69 A L E -c 40 0A 17 -27,-2.8 -25,-2.5 -2,-0.4 2,-0.4 -0.959 13.9-166.6-129.3 140.2 34.9 50.2 22.2 67 70 A S E +c 41 0A 1 -2,-0.4 332,-1.0 305,-0.2 2,-0.3 -0.929 30.8 140.3-126.9 106.3 36.7 50.6 25.6 68 71 A L B -F 398 0B 21 -27,-1.1 2,-1.4 -2,-0.4 330,-0.2 -0.983 55.5-126.6-144.1 134.2 37.6 47.3 27.2 69 72 A N > - 0 0 43 328,-3.0 3,-1.0 -2,-0.3 10,-0.1 -0.738 31.8-168.0 -73.7 95.2 40.6 46.2 29.1 70 73 A I T 3 S+ 0 0 13 -2,-1.4 -1,-0.2 1,-0.2 10,-0.1 0.465 77.6 51.1 -74.3 -3.5 40.9 43.1 26.8 71 74 A F T 3 S+ 0 0 44 326,-0.1 2,-0.4 8,-0.0 -1,-0.2 0.594 89.8 88.8-106.7 -14.7 43.5 41.5 29.1 72 75 A K S X> S- 0 0 128 -3,-1.0 4,-2.4 325,-0.1 3,-1.4 -0.767 92.0 -86.4 -99.6 129.6 41.8 41.6 32.6 73 76 A D H 3> S+ 0 0 132 -2,-0.4 4,-1.7 1,-0.3 -1,-0.0 0.230 119.2 10.6 22.5 -99.8 39.5 39.0 34.1 74 77 A E H 3> S+ 0 0 65 2,-0.2 4,-1.8 1,-0.2 -1,-0.3 0.800 127.7 59.6 -77.5 -31.9 36.0 39.9 32.8 75 78 A G H <> S+ 0 0 7 -3,-1.4 4,-1.6 1,-0.2 -2,-0.2 0.910 110.5 43.7 -57.2 -44.3 37.3 42.4 30.3 76 79 A R H X S+ 0 0 68 -4,-2.4 4,-1.8 1,-0.2 -2,-0.2 0.889 109.2 57.6 -64.6 -41.1 39.2 39.5 28.8 77 80 A E H X S+ 0 0 62 -4,-1.7 4,-1.2 -5,-0.3 -2,-0.2 0.808 109.2 44.8 -64.0 -31.8 36.2 37.2 29.1 78 81 A A H X S+ 0 0 54 -4,-1.8 4,-3.8 2,-0.2 -1,-0.2 0.865 106.6 58.4 -77.6 -41.5 34.1 39.6 26.9 79 82 A F H X S+ 0 0 8 -4,-1.6 4,-2.1 1,-0.2 -2,-0.2 0.896 109.6 46.2 -53.6 -40.3 36.8 40.2 24.4 80 83 A L H X S+ 0 0 17 -4,-1.8 4,-0.6 2,-0.2 -1,-0.2 0.829 111.5 49.5 -74.4 -36.8 36.8 36.4 23.8 81 84 A K H >< S+ 0 0 50 -4,-1.2 3,-1.4 2,-0.2 4,-0.5 0.944 111.1 51.6 -61.4 -48.1 32.9 36.2 23.6 82 85 A L H >X S+ 0 0 31 -4,-3.8 3,-2.0 1,-0.3 4,-0.6 0.906 103.0 59.0 -52.6 -45.6 33.2 39.1 21.1 83 86 A M H 3< S+ 0 0 0 -4,-2.1 3,-0.3 1,-0.3 -1,-0.3 0.710 92.4 68.8 -57.7 -23.6 35.7 37.1 19.1 84 87 A E T << S+ 0 0 57 -3,-1.4 -1,-0.3 -4,-0.6 -2,-0.2 0.724 107.8 36.6 -70.1 -21.4 33.1 34.4 18.7 85 88 A T T <4 S+ 0 0 75 -3,-2.0 2,-0.3 -4,-0.5 -1,-0.2 0.458 99.8 101.7-105.0 -5.2 31.0 36.7 16.4 86 89 A T < - 0 0 2 -4,-0.6 -72,-0.2 -3,-0.3 3,-0.1 -0.602 47.6-170.4 -89.5 139.4 34.0 38.3 14.7 87 90 A D S S+ 0 0 66 -74,-2.3 29,-2.0 1,-0.3 2,-0.4 0.843 77.5 21.6 -88.7 -41.5 35.2 37.4 11.2 88 91 A I E -bd 14 116A 0 -75,-1.9 -73,-2.8 27,-0.2 2,-0.5 -0.997 60.4-169.6-136.6 129.3 38.5 39.4 11.3 89 92 A F E -bd 15 117A 0 27,-2.8 29,-2.7 -2,-0.4 2,-0.5 -0.984 5.3-167.4-122.7 123.6 40.7 40.7 14.1 90 93 A I E +bd 16 118A 0 -75,-2.6 -73,-2.6 -2,-0.5 2,-0.4 -0.935 9.3 179.5-107.6 124.2 43.6 43.1 13.5 91 94 A E E -bd 17 119A 0 27,-2.8 29,-2.9 -2,-0.5 2,-0.6 -0.991 12.3-165.1-130.1 136.1 46.0 43.7 16.3 92 95 A A E + d 0 120A 34 -75,-2.4 2,-0.3 -2,-0.4 -73,-0.2 -0.949 32.9 128.0-118.4 111.9 49.1 45.9 16.2 93 96 A S - 0 0 32 27,-1.8 2,-1.2 -2,-0.6 29,-0.3 -0.896 66.8 -66.7-147.7 177.5 51.6 45.5 19.0 94 97 A K S S- 0 0 103 -2,-0.3 27,-0.1 27,-0.1 3,-0.1 -0.626 91.6 -63.2 -68.7 95.0 55.3 45.0 19.8 95 98 A G S S- 0 0 1 -2,-1.2 2,-1.9 39,-0.2 3,-0.4 -0.230 114.1 -9.5 60.5-147.3 55.9 41.4 18.5 96 99 A P S > S+ 0 0 31 0, 0.0 4,-2.3 0, 0.0 -1,-0.2 -0.336 84.5 140.3 -82.3 57.6 53.9 38.5 20.1 97 100 A A H > + 0 0 10 -2,-1.9 4,-1.6 2,-0.2 6,-0.2 0.840 69.0 52.5 -70.9 -33.8 52.6 40.7 22.9 98 101 A F H 4>S+ 0 0 14 -3,-0.4 5,-2.0 2,-0.2 -1,-0.2 0.932 111.2 46.2 -66.3 -46.6 49.2 39.1 22.8 99 102 A A H >45S+ 0 0 43 1,-0.2 3,-1.7 3,-0.2 -2,-0.2 0.912 110.1 54.2 -61.7 -44.3 50.6 35.6 23.1 100 103 A R H 3<5S+ 0 0 145 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.853 109.4 49.0 -58.3 -36.4 52.9 36.7 25.9 101 104 A R T 3<5S- 0 0 127 -4,-1.6 -1,-0.3 -5,-0.1 -2,-0.2 0.351 128.1 -96.2 -90.3 6.2 49.9 38.0 27.8 102 105 A G T < 5S+ 0 0 34 -3,-1.7 2,-1.7 -4,-0.2 -3,-0.2 0.159 91.8 114.8 109.0 -18.6 47.9 34.8 27.3 103 106 A I < + 0 0 1 -5,-2.0 -3,-0.1 -6,-0.2 -2,-0.1 -0.571 45.2 173.3 -87.8 76.7 45.8 35.5 24.2 104 107 A T > - 0 0 58 -2,-1.7 4,-2.1 -5,-0.2 5,-0.1 -0.202 48.7-110.7 -70.3 167.8 47.3 33.0 21.8 105 108 A D H > S+ 0 0 35 2,-0.2 4,-3.0 1,-0.2 5,-0.2 0.859 124.1 55.6 -65.9 -35.4 46.0 32.2 18.4 106 109 A E H > S+ 0 0 63 2,-0.2 4,-1.2 1,-0.2 -1,-0.2 0.876 106.8 48.2 -61.7 -43.0 45.0 28.8 19.9 107 110 A V H > S+ 0 0 53 2,-0.2 4,-0.9 1,-0.2 3,-0.2 0.919 114.1 47.6 -61.7 -45.2 43.0 30.6 22.7 108 111 A L H >X S+ 0 0 2 -4,-2.1 4,-1.5 1,-0.2 3,-0.5 0.888 110.3 50.7 -63.7 -44.1 41.4 32.8 20.0 109 112 A W H 3< S+ 0 0 62 -4,-3.0 -1,-0.2 1,-0.2 -2,-0.2 0.697 99.7 64.4 -70.2 -21.3 40.5 29.8 17.8 110 113 A Q H 3< S+ 0 0 85 -4,-1.2 -1,-0.2 -3,-0.2 -2,-0.2 0.859 111.0 39.0 -65.5 -32.6 38.9 28.0 20.7 111 114 A H H << S+ 0 0 83 -4,-0.9 -2,-0.2 -3,-0.5 -1,-0.2 0.756 140.0 9.9 -84.8 -28.8 36.4 30.8 20.7 112 115 A N >< - 0 0 19 -4,-1.5 3,-1.3 -5,-0.1 -1,-0.3 -0.668 59.8-170.9-156.3 92.6 36.2 31.0 16.9 113 116 A P T 3 S+ 0 0 73 0, 0.0 77,-2.7 0, 0.0 -4,-0.1 0.631 92.3 51.0 -58.1 -17.7 37.9 28.3 14.8 114 117 A K T 3 S+ 0 0 110 75,-0.2 77,-0.2 76,-0.1 75,-0.1 0.634 80.3 129.8 -94.1 -18.9 37.2 30.4 11.7 115 118 A L < - 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0 0 79 -331,-0.6 2,-0.7 -357,-0.1 -329,-0.2 -0.964 27.9-109.7-157.0 160.0 29.8 55.9 1.6 364 367 A I + 0 0 39 -2,-0.3 3,-0.1 1,-0.1 -332,-0.1 -0.889 43.3 158.4 -99.1 109.1 30.4 58.0 4.7 365 368 A W + 0 0 64 -2,-0.7 2,-0.3 1,-0.3 -1,-0.1 0.586 59.9 25.3-108.7 -15.5 27.7 57.1 7.2 366 369 A R - 0 0 18 -363,-0.0 -304,-2.3 3,-0.0 -1,-0.3 -0.993 66.1-131.0-149.4 144.6 29.3 58.2 10.5 367 370 A G - 0 0 3 -2,-0.3 -304,-0.3 -306,-0.2 -25,-0.1 -0.250 58.8 -61.0 -74.9 175.4 31.9 60.7 11.8 368 371 A M - 0 0 29 -311,-0.2 -25,-0.5 -307,-0.1 -1,-0.2 -0.396 59.1-130.0 -55.8 127.2 34.7 59.6 14.2 369 372 A P - 0 0 2 0, 0.0 3,-0.1 0, 0.0 2,-0.1 -0.509 19.9-112.5 -77.8 154.3 33.2 58.3 17.5 370 373 A S > - 0 0 53 1,-0.2 3,-2.1 -2,-0.2 4,-0.3 -0.293 56.3 -60.1 -75.4 167.4 34.4 59.6 20.9 371 374 A H T 3 S- 0 0 39 1,-0.3 31,-1.0 2,-0.1 30,-0.7 -0.304 121.4 -11.1 -57.3 115.2 36.2 57.4 23.4 372 375 A G T > S+ 0 0 0 -306,-0.2 3,-1.7 28,-0.2 4,-0.5 0.598 86.0 149.3 70.1 14.6 34.1 54.4 24.3 373 376 A M T < S+ 0 0 43 -3,-2.1 3,-0.1 1,-0.3 -2,-0.1 0.770 80.0 26.2 -45.6 -36.9 31.0 56.0 22.6 374 377 A D T 3> S+ 0 0 26 -309,-1.3 4,-2.0 -4,-0.3 3,-0.3 0.251 87.7 108.3-117.0 9.8 29.6 52.5 21.8 375 378 A T H <> S+ 0 0 7 -3,-1.7 4,-1.6 1,-0.3 -2,-0.1 0.843 84.9 45.9 -59.1 -35.3 31.2 50.4 24.5 376 379 A A H > S+ 0 0 61 -4,-0.5 4,-1.2 1,-0.2 -1,-0.3 0.795 111.7 50.9 -78.6 -28.5 27.8 50.0 26.3 377 380 A A H > S+ 0 0 70 -3,-0.3 4,-0.8 2,-0.2 -2,-0.2 0.782 112.2 46.8 -80.7 -26.9 25.9 49.2 23.0 378 381 A I H X S+ 0 0 29 -4,-2.0 4,-2.1 2,-0.2 -2,-0.2 0.891 109.5 51.3 -79.8 -44.4 28.4 46.5 22.0 379 382 A L H <>S+ 0 0 31 -4,-1.6 5,-2.1 1,-0.2 -2,-0.2 0.860 111.4 49.5 -62.6 -35.7 28.6 44.7 25.4 380 383 A K H ><5S+ 0 0 63 -4,-1.2 3,-0.8 1,-0.2 -1,-0.2 0.782 109.4 51.2 -73.1 -30.6 24.8 44.5 25.4 381 384 A N H 3<5S+ 0 0 82 -4,-0.8 -2,-0.2 1,-0.2 -1,-0.2 0.837 103.6 59.3 -70.8 -33.6 24.7 43.1 21.9 382 385 A I T 3<5S- 0 0 56 -4,-2.1 -1,-0.2 1,-0.1 -2,-0.2 0.266 127.9-101.1 -80.3 11.6 27.3 40.5 23.0 383 386 A G T < 5S+ 0 0 66 -3,-0.8 -3,-0.2 1,-0.3 2,-0.1 0.320 72.8 145.8 93.0 -6.9 24.7 39.4 25.6 384 387 A Y < - 0 0 43 -5,-2.1 -1,-0.3 -6,-0.2 -2,-0.1 -0.422 50.4-110.7 -69.1 137.4 26.0 41.0 28.7 385 388 A S > - 0 0 58 -2,-0.1 4,-1.8 1,-0.1 5,-0.2 -0.050 20.5-112.7 -63.1 164.3 23.4 42.3 31.2 386 389 A E H > S+ 0 0 100 2,-0.2 4,-0.8 1,-0.2 -1,-0.1 0.906 122.9 40.1 -64.7 -43.0 22.6 45.9 31.9 387 390 A N H >> S+ 0 0 74 2,-0.2 4,-2.3 1,-0.2 3,-0.7 0.925 108.7 62.0 -67.7 -46.8 24.0 45.5 35.5 388 391 A D H 3> S+ 0 0 50 1,-0.3 4,-1.2 2,-0.2 -2,-0.2 0.856 105.5 46.1 -48.6 -43.9 26.9 43.3 34.2 389 392 A I H 3X S+ 0 0 31 -4,-1.8 4,-1.8 1,-0.2 -1,-0.3 0.759 107.9 57.4 -72.5 -27.6 28.2 46.2 32.1 390 393 A Q H S+ 0 0 26 -4,-1.2 6,-2.1 -5,-0.2 5,-2.0 0.843 110.4 51.1 -68.1 -45.0 32.7 46.2 34.2 393 396 A V H ><5S+ 0 0 53 -4,-1.8 3,-1.4 4,-0.2 -2,-0.2 0.952 111.8 46.2 -54.4 -53.6 32.6 50.1 34.2 394 397 A S H 3<5S+ 0 0 92 -4,-2.1 -2,-0.2 1,-0.3 -3,-0.1 0.893 108.3 52.9 -57.3 -48.0 33.2 50.3 38.0 395 398 A K T 3<5S- 0 0 88 -4,-1.8 -1,-0.3 1,-0.1 -2,-0.2 0.485 116.3-115.0 -70.8 -1.6 36.1 47.8 38.3 396 399 A G T < 5S+ 0 0 41 -3,-1.4 -3,-0.2 2,-0.3 -2,-0.1 0.579 87.6 115.7 79.1 12.1 37.8 49.9 35.5 397 400 A L S