==== 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 HYDROLASE 01-NOV-04 1XWF . COMPND 2 MOLECULE: ADENOSYLHOMOCYSTEINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: RATTUS NORVEGICUS; . AUTHOR T.YAMADA,Y.TAKATA,J.KOMOTO,T.GOMI,H.OGAWA,M.FUJIOKA, . 1720 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 57502.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1327 77.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 221 12.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 60 3.5 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 . 6 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 8 0.5 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 . 6 0.3 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 . 104 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 237 13.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 586 34.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 41 2.4 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 11 2 0 11 4 16 0 4 14 2 0 0 0 0 0 0 4 0 0 0 4 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 10 11 10 16 8 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 . 0 4 2 1 5 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 ANTIPARALLEL BRIDGES PER LADDER . 5 0 0 0 0 2 2 4 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 A D 0 0 161 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 10.9 83.2 41.1 57.3 2 3 A K + 0 0 179 3,-0.0 112,-0.0 2,-0.0 0, 0.0 -0.274 360.0 159.2-112.0 43.7 82.2 44.8 56.9 3 4 A L - 0 0 78 1,-0.1 3,-0.1 93,-0.0 0, 0.0 -0.265 41.2-141.0 -67.2 153.3 81.5 45.1 53.2 4 5 A P S S- 0 0 78 0, 0.0 93,-0.3 0, 0.0 2,-0.3 0.673 79.9 -23.8 -86.5 -22.0 79.3 48.0 51.8 5 6 A Y - 0 0 78 91,-0.2 2,-0.3 2,-0.1 93,-0.2 -0.913 49.7-145.1-178.4 158.8 77.7 45.6 49.3 6 7 A K E +a 98 0A 85 91,-3.6 93,-0.6 -2,-0.3 2,-0.3 -0.752 35.2 148.5-141.5 94.7 78.2 42.4 47.3 7 8 A V E -a 99 0A 11 -2,-0.3 3,-0.3 91,-0.2 93,-0.2 -0.753 54.8-105.2-120.0 167.2 76.8 42.2 43.8 8 9 A A S S- 0 0 52 91,-0.5 2,-0.4 -2,-0.3 -1,-0.1 0.986 99.3 -7.1 -55.7 -70.2 77.9 40.4 40.7 9 10 A D > - 0 0 80 75,-0.2 3,-1.0 1,-0.1 4,-0.3 -0.931 52.5-156.4-137.0 115.5 79.3 43.3 38.7 10 11 A I G > S+ 0 0 55 -2,-0.4 3,-2.0 -3,-0.3 82,-0.2 0.831 90.4 74.4 -54.9 -33.5 79.1 47.0 39.8 11 12 A G G > S+ 0 0 50 1,-0.3 3,-1.0 2,-0.1 4,-0.3 0.890 79.2 70.6 -45.6 -51.2 79.6 48.0 36.1 12 13 A L G X> S+ 0 0 53 -3,-1.0 4,-2.7 1,-0.2 3,-1.2 0.628 73.3 94.3 -42.7 -21.8 76.0 46.9 35.2 13 14 A A H <> S+ 0 0 8 -3,-2.0 4,-3.5 1,-0.3 5,-0.3 0.878 73.8 58.8 -39.8 -63.7 74.6 49.9 37.2 14 15 A A H <> S+ 0 0 76 -3,-1.0 4,-0.9 1,-0.3 -1,-0.3 0.799 115.6 37.6 -38.2 -42.4 74.4 52.4 34.2 15 16 A W H <> S+ 0 0 106 -3,-1.2 4,-2.0 -4,-0.3 -1,-0.3 0.880 111.8 56.6 -81.0 -41.3 72.1 49.9 32.5 16 17 A G H X S+ 0 0 0 -4,-2.7 4,-2.2 1,-0.3 -2,-0.2 0.918 107.7 51.6 -55.6 -40.1 70.3 48.9 35.6 17 18 A R H X S+ 0 0 79 -4,-3.5 4,-1.1 -5,-0.2 -1,-0.3 0.838 101.5 59.7 -64.4 -35.2 69.5 52.6 36.0 18 19 A K H X S+ 0 0 97 -4,-0.9 4,-1.5 -5,-0.3 3,-0.3 0.938 109.7 44.6 -57.1 -46.4 68.2 52.7 32.5 19 20 A A H X S+ 0 0 21 -4,-2.0 4,-3.3 1,-0.2 5,-0.3 0.927 105.0 57.4 -64.5 -49.7 65.6 50.1 33.6 20 21 A L H X S+ 0 0 0 -4,-2.2 4,-1.4 1,-0.2 -1,-0.2 0.755 107.1 55.0 -55.8 -22.0 64.6 51.7 36.9 21 22 A D H X S+ 0 0 70 -4,-1.1 4,-0.7 -3,-0.3 -1,-0.2 0.944 111.2 39.3 -75.0 -52.5 63.7 54.7 34.8 22 23 A I H >< S+ 0 0 46 -4,-1.5 3,-0.7 1,-0.2 4,-0.3 0.900 117.5 52.2 -61.9 -43.0 61.4 52.9 32.5 23 24 A A H >< S+ 0 0 5 -4,-3.3 3,-1.7 1,-0.2 4,-0.3 0.829 97.3 64.3 -63.4 -39.5 60.0 50.8 35.4 24 25 A E H >< S+ 0 0 28 -4,-1.4 3,-0.8 -5,-0.3 -1,-0.2 0.768 95.4 59.9 -58.0 -28.0 59.2 53.7 37.6 25 26 A N T << S+ 0 0 43 -3,-0.7 -1,-0.3 -4,-0.7 -2,-0.2 0.667 105.9 49.8 -75.3 -15.5 56.6 55.0 35.1 26 27 A E T < S+ 0 0 17 -3,-1.7 -1,-0.2 -4,-0.3 331,-0.2 0.387 98.9 68.6-102.3 -0.5 54.8 51.7 35.6 27 28 A M <> + 0 0 0 -3,-0.8 4,-2.0 -4,-0.3 -1,-0.2 -0.598 52.7 161.7-123.0 74.8 54.7 51.8 39.3 28 29 A P H > S+ 0 0 25 0, 0.0 4,-2.0 0, 0.0 5,-0.2 0.811 71.2 59.2 -57.6 -42.3 52.3 54.6 40.3 29 30 A G H >> S+ 0 0 0 2,-0.2 4,-2.6 1,-0.2 3,-0.6 0.986 110.1 39.2 -55.6 -61.9 51.8 53.4 43.8 30 31 A L H 3> S+ 0 0 0 1,-0.3 4,-2.0 2,-0.2 -1,-0.2 0.899 116.2 52.5 -56.2 -43.6 55.4 53.6 44.9 31 32 A M H 3X S+ 0 0 57 -4,-2.0 4,-1.4 2,-0.2 -1,-0.3 0.804 110.2 48.8 -63.5 -30.0 56.0 56.8 43.0 32 33 A R H X S+ 0 0 147 -4,-1.4 4,-0.6 -3,-0.2 3,-0.5 0.998 116.4 46.4 -64.3 -65.3 55.5 62.3 46.6 36 37 A M H 3< S+ 0 0 89 -4,-2.4 4,-0.3 1,-0.2 -1,-0.2 0.707 130.7 20.8 -48.5 -28.9 53.2 62.0 49.6 37 38 A Y H 3X S+ 0 0 62 -4,-1.8 4,-2.5 -5,-0.3 -1,-0.2 0.472 90.5 95.3-127.0 -1.7 56.0 61.1 52.0 38 39 A S H << S+ 0 0 44 -4,-2.1 -3,-0.1 -3,-0.5 -2,-0.1 0.840 98.5 40.3 -59.2 -31.2 59.4 62.2 50.5 39 40 A A T < S+ 0 0 90 -4,-0.6 -1,-0.2 -5,-0.2 -2,-0.1 0.954 114.2 49.0 -80.4 -57.6 59.1 65.4 52.6 40 41 A S T 4 S- 0 0 85 -4,-0.3 -2,-0.2 1,-0.1 4,-0.2 0.813 86.7-155.7 -50.8 -34.7 57.7 63.9 55.8 41 42 A K >< - 0 0 72 -4,-2.5 3,-2.1 26,-0.2 -3,-0.1 0.935 18.7-179.8 52.1 48.3 60.5 61.3 55.7 42 43 A P T 3 S+ 0 0 26 0, 0.0 -1,-0.1 0, 0.0 27,-0.1 0.471 70.5 58.9 -60.6 -3.1 58.1 59.2 57.8 43 44 A L T > S+ 0 0 1 25,-2.5 3,-2.0 -6,-0.2 28,-0.3 0.261 72.1 139.0-111.9 12.3 60.6 56.4 57.9 44 45 A K T < S+ 0 0 140 -3,-2.1 26,-0.1 1,-0.3 3,-0.1 -0.249 71.2 21.8 -56.1 140.4 63.5 58.3 59.5 45 46 A G T 3 S+ 0 0 50 1,-0.3 2,-0.4 0, 0.0 -1,-0.3 0.334 94.7 125.2 82.9 -8.3 65.3 56.3 62.2 46 47 A A < - 0 0 1 -3,-2.0 25,-3.0 23,-0.4 2,-0.7 -0.717 45.2-164.1 -87.8 131.0 64.1 53.1 60.6 47 48 A R E -b 71 0B 54 -2,-0.4 77,-1.8 23,-0.2 78,-1.4 -0.873 16.6-162.7-115.7 95.6 66.7 50.6 59.7 48 49 A I E -bc 72 125B 0 23,-3.0 25,-2.0 -2,-0.7 2,-0.9 -0.652 14.0-157.3 -87.4 128.2 65.0 48.1 57.4 49 50 A A E -bc 73 126B 0 76,-2.2 78,-2.0 -2,-0.4 2,-0.4 -0.857 19.8-164.0-101.3 102.9 66.4 44.7 56.5 50 51 A G E +bc 74 127B 0 23,-1.7 25,-1.7 -2,-0.9 2,-0.4 -0.741 17.8 178.7 -95.0 133.5 64.8 43.8 53.3 51 52 A C E +bc 75 128B 0 76,-2.3 78,-0.9 -2,-0.4 2,-0.3 -0.845 33.9 124.8-130.5 92.9 64.8 40.2 51.9 52 53 A L S S- 0 0 3 23,-0.9 23,-0.1 -2,-0.4 3,-0.1 -0.982 75.4 -72.8-151.8 138.3 62.9 40.1 48.6 53 54 A H - 0 0 30 -2,-0.3 2,-1.6 23,-0.2 5,-0.2 -0.020 54.8-121.7 -34.5 122.7 64.0 38.8 45.2 54 55 A M + 0 0 0 24,-0.3 29,-2.9 4,-0.1 33,-0.3 -0.557 59.4 139.6 -80.0 87.5 66.5 41.5 44.1 55 56 A T > - 0 0 15 -2,-1.6 4,-1.8 27,-0.2 5,-0.1 -0.499 69.3 -89.3-117.2-176.9 64.8 42.7 40.8 56 57 A V H > S+ 0 0 11 1,-0.2 4,-1.3 2,-0.2 5,-0.1 0.825 126.2 48.2 -64.6 -34.7 64.2 45.9 38.9 57 58 A E H > S+ 0 0 23 2,-0.2 4,-1.1 1,-0.2 -1,-0.2 0.809 109.3 51.5 -77.3 -30.8 60.8 46.4 40.7 58 59 A T H > S+ 0 0 0 2,-0.2 4,-3.3 1,-0.2 5,-0.2 0.849 104.5 59.4 -71.7 -34.3 62.3 45.8 44.1 59 60 A A H X S+ 0 0 0 -4,-1.8 4,-2.5 1,-0.3 -2,-0.2 0.930 104.6 48.6 -58.9 -44.3 64.9 48.4 43.2 60 61 A V H X S+ 0 0 0 -4,-1.3 4,-0.6 1,-0.2 -1,-0.3 0.823 112.5 49.9 -64.0 -30.1 62.1 50.8 42.8 61 62 A L H X S+ 0 0 0 -4,-1.1 4,-1.6 2,-0.2 3,-0.5 0.934 110.0 49.1 -71.3 -46.9 60.8 49.7 46.2 62 63 A I H X S+ 0 0 0 -4,-3.3 4,-1.9 1,-0.3 3,-0.3 0.907 110.7 49.2 -60.4 -47.3 64.2 50.1 47.9 63 64 A E H X S+ 0 0 33 -4,-2.5 4,-1.8 -5,-0.2 -1,-0.3 0.725 108.5 56.6 -67.4 -19.0 64.7 53.6 46.6 64 65 A T H X S+ 0 0 0 -4,-0.6 4,-0.8 -3,-0.5 -1,-0.2 0.829 106.1 47.7 -79.6 -34.1 61.1 54.4 47.8 65 66 A L H < S+ 0 0 0 -4,-1.6 -2,-0.2 -3,-0.3 -1,-0.1 0.886 114.2 47.9 -72.2 -40.0 61.8 53.4 51.4 66 67 A V H >X S+ 0 0 55 -4,-1.9 3,-2.5 1,-0.2 4,-0.5 0.930 107.4 54.6 -64.5 -48.0 65.0 55.5 51.3 67 68 A A H 3< S+ 0 0 21 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.764 103.5 56.6 -56.5 -28.5 63.2 58.5 49.8 68 69 A L T 3< S- 0 0 0 -4,-0.8 -25,-2.5 -27,-0.1 -1,-0.3 0.165 132.0-101.4 -88.2 16.4 60.8 58.2 52.7 69 70 A G T <4 S+ 0 0 4 -3,-2.5 -23,-0.4 1,-0.2 2,-0.3 0.988 73.4 132.3 62.2 86.7 64.0 58.6 54.7 70 71 A A < - 0 0 13 -4,-0.5 2,-0.4 -26,-0.1 -1,-0.2 -0.985 54.7-116.9-159.8 151.4 65.1 55.2 56.0 71 72 A E E -b 47 0B 74 -25,-3.0 -23,-3.0 -28,-0.3 2,-0.3 -0.782 38.8-175.1 -92.0 141.2 68.2 53.1 56.2 72 73 A V E -b 48 0B 1 -2,-0.4 2,-0.4 -25,-0.2 -23,-0.2 -0.992 21.1-173.5-141.6 145.6 68.0 49.9 54.2 73 74 A R E -b 49 0B 37 -25,-2.0 -23,-1.7 -2,-0.3 2,-0.3 -0.983 22.4-159.5-136.3 122.8 70.1 46.8 53.7 74 75 A W E +bd 50 97B 0 22,-2.5 24,-2.3 -2,-0.4 2,-0.3 -0.759 21.2 170.5-116.7 156.1 68.9 44.2 51.1 75 76 A S E -b 51 0B 0 -25,-1.7 -23,-0.9 -2,-0.3 24,-0.2 -0.957 39.4-107.7-153.5 136.9 69.4 40.6 50.2 76 77 A S - 0 0 0 22,-0.5 -23,-0.2 -2,-0.3 36,-0.1 -0.440 14.0-143.3 -71.3 139.9 67.4 38.6 47.7 77 78 A C S S+ 0 0 17 -2,-0.1 2,-0.3 4,-0.0 -1,-0.1 0.488 87.0 51.4 -79.2 -2.3 65.0 36.0 49.2 78 79 A N S S- 0 0 47 1,-0.1 4,-0.3 -26,-0.0 -24,-0.3 -0.975 73.4-139.7-136.1 150.3 66.0 33.7 46.2 79 80 A I S S+ 0 0 43 -2,-0.3 24,-0.7 1,-0.1 23,-0.6 0.692 104.1 27.7 -81.8 -18.2 69.3 32.5 44.8 80 81 A F S S+ 0 0 80 21,-0.2 -1,-0.1 22,-0.2 21,-0.1 0.675 101.4 77.1-114.8 -25.9 68.2 32.9 41.2 81 82 A S S S+ 0 0 12 20,-0.1 -2,-0.1 19,-0.1 20,-0.1 0.630 71.2 111.5 -62.6 -16.5 65.5 35.6 41.1 82 83 A T - 0 0 0 -4,-0.3 2,-0.5 18,-0.2 -27,-0.2 -0.213 58.5-148.5 -61.5 151.2 68.2 38.3 41.4 83 84 A Q >> - 0 0 31 -29,-2.9 4,-2.4 1,-0.1 3,-2.3 -0.867 6.0-155.9-125.4 93.5 68.8 40.7 38.5 84 85 A D H 3> S+ 0 0 44 -2,-0.5 4,-1.5 1,-0.3 -75,-0.2 0.697 93.7 48.6 -38.5 -38.5 72.5 41.7 38.6 85 86 A H H 3> S+ 0 0 29 2,-0.2 4,-1.8 3,-0.2 -1,-0.3 0.752 111.4 51.4 -78.9 -24.5 72.0 45.0 36.7 86 87 A A H <> S+ 0 0 0 -3,-2.3 4,-1.9 -32,-0.2 -2,-0.2 0.947 114.6 42.1 -71.5 -49.5 69.2 45.8 39.1 87 88 A A H X S+ 0 0 0 -4,-2.4 4,-1.6 -33,-0.3 -2,-0.2 0.786 108.7 62.7 -66.0 -29.3 71.4 45.1 42.1 88 89 A A H >X S+ 0 0 0 -4,-1.5 4,-2.6 -5,-0.4 3,-0.6 0.981 104.3 45.4 -58.2 -58.5 74.2 46.9 40.3 89 90 A A H 3X S+ 0 0 3 -4,-1.8 4,-1.9 1,-0.3 -2,-0.2 0.945 110.5 52.5 -50.7 -58.7 72.3 50.2 40.3 90 91 A I H 3<>S+ 0 0 0 -4,-1.9 5,-0.9 1,-0.2 -1,-0.3 0.814 111.4 48.5 -51.1 -31.0 71.2 49.9 43.9 91 92 A A H XX5S+ 0 0 2 -4,-1.6 3,-3.2 -3,-0.6 4,-0.8 0.982 109.2 49.8 -73.1 -56.9 74.9 49.4 44.9 92 93 A K H 3<5S+ 0 0 144 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.738 101.2 68.5 -50.4 -24.2 76.1 52.3 42.9 93 94 A A T 3<5S- 0 0 48 -4,-1.9 -1,-0.3 -5,-0.3 -2,-0.2 0.414 122.5-107.2 -77.2 3.1 73.4 54.2 44.7 94 95 A G T <45S+ 0 0 66 -3,-3.2 -3,-0.2 1,-0.3 -2,-0.2 0.935 76.4 136.4 70.9 45.2 75.3 53.8 47.9 95 96 A I << - 0 0 17 -5,-0.9 2,-0.4 -4,-0.8 -1,-0.3 -0.993 61.1-114.2-129.6 127.7 73.0 51.2 49.2 96 97 A P + 0 0 20 0, 0.0 -22,-2.5 0, 0.0 2,-0.4 -0.456 46.8 165.7 -61.8 112.7 74.1 48.0 51.0 97 98 A V B -d 74 0B 0 -2,-0.4 -91,-3.6 -93,-0.3 2,-0.4 -0.998 24.9-173.8-132.9 133.7 73.0 45.1 48.8 98 99 A F E +a 6 0A 1 -24,-2.3 -22,-0.5 -2,-0.4 2,-0.3 -0.656 44.7 116.8-128.8 78.0 74.1 41.5 49.0 99 100 A A E +a 7 0A 0 -93,-0.6 -91,-0.5 -2,-0.4 2,-0.3 -0.998 22.5 147.4-145.6 145.7 72.5 39.9 45.9 100 101 A W - 0 0 25 -2,-0.3 3,-0.3 -93,-0.2 -18,-0.2 -0.948 50.7 -75.3-169.4 156.3 73.6 38.2 42.7 101 102 A K S S- 0 0 111 -2,-0.3 -21,-0.2 1,-0.2 -20,-0.1 -0.190 102.9 -1.0 -60.7 150.1 72.4 35.5 40.4 102 103 A G S S+ 0 0 36 -23,-0.6 2,-0.2 -20,-0.1 -1,-0.2 0.844 78.6 177.3 32.5 75.9 72.7 31.8 41.5 103 104 A E - 0 0 7 -24,-0.7 2,-0.2 -3,-0.3 -1,-0.1 -0.593 31.8-102.6 -98.6 163.0 74.5 32.1 44.9 104 105 A T > - 0 0 65 -2,-0.2 4,-3.3 1,-0.1 3,-0.5 -0.574 30.7-108.3 -85.8 153.1 75.2 29.0 47.0 105 106 A D H > S+ 0 0 123 1,-0.3 4,-2.0 2,-0.2 5,-0.2 0.845 125.2 49.8 -44.2 -41.2 73.2 28.1 50.0 106 107 A E H > S+ 0 0 143 1,-0.2 4,-2.0 2,-0.2 -1,-0.3 0.909 111.8 48.0 -66.6 -40.3 76.1 29.2 52.1 107 108 A E H > S+ 0 0 69 -3,-0.5 4,-3.6 2,-0.2 -2,-0.2 0.898 109.0 53.9 -66.3 -43.0 76.3 32.5 50.2 108 109 A Y H X S+ 0 0 34 -4,-3.3 4,-2.1 2,-0.2 5,-0.2 0.988 110.1 44.9 -53.4 -66.3 72.5 33.1 50.5 109 110 A L H X S+ 0 0 60 -4,-2.0 4,-2.0 1,-0.2 -1,-0.2 0.868 114.4 52.2 -44.6 -42.8 72.6 32.7 54.3 110 111 A W H X S+ 0 0 76 -4,-2.0 4,-1.6 -5,-0.2 -1,-0.2 0.976 106.7 52.5 -58.8 -55.8 75.7 35.0 54.2 111 112 A C H >< S+ 0 0 0 -4,-3.6 3,-0.6 1,-0.2 4,-0.4 0.887 108.7 48.9 -45.5 -56.5 73.9 37.6 52.1 112 113 A I H >< S+ 0 0 5 -4,-2.1 3,-2.8 1,-0.2 4,-0.5 0.953 107.6 54.8 -50.9 -54.6 70.9 37.9 54.5 113 114 A E H >X S+ 0 0 52 -4,-2.0 3,-1.5 1,-0.3 4,-0.6 0.781 95.4 67.4 -53.2 -31.7 73.1 38.2 57.5 114 115 A Q T << S+ 0 0 31 -4,-1.6 -1,-0.3 -3,-0.6 -2,-0.2 0.639 98.1 53.9 -66.6 -12.3 74.9 41.2 56.0 115 116 A T T <4 S+ 0 0 0 -3,-2.8 -1,-0.3 -4,-0.4 -2,-0.2 0.561 88.8 80.5 -96.5 -9.7 71.7 43.2 56.2 116 117 A L T <4 S+ 0 0 2 -3,-1.5 7,-2.1 -4,-0.5 2,-0.5 0.878 89.4 51.6 -65.4 -40.5 71.3 42.5 60.0 117 118 A H E < -H 122 0C 93 -4,-0.6 2,-0.1 5,-0.2 -1,-0.1 -0.879 59.3-177.2-113.3 131.8 73.7 45.2 61.2 118 119 A F E > -H 121 0C 17 3,-2.8 3,-0.6 -2,-0.5 5,-0.0 -0.317 45.3 -98.0-102.8-173.6 74.0 48.9 60.3 119 120 A K T 3 S+ 0 0 122 1,-0.2 -2,-0.0 -2,-0.1 -1,-0.0 0.220 123.0 48.6 -95.6 15.4 76.5 51.5 61.5 120 121 A D T 3 S- 0 0 106 1,-0.6 -1,-0.2 2,-0.0 -3,-0.0 0.172 130.4 -70.9-131.6 11.4 74.3 52.7 64.2 121 122 A G E < S-H 118 0C 27 -3,-0.6 -3,-2.8 3,-0.0 -1,-0.6 -0.862 75.8 -35.8 128.8-164.3 73.4 49.3 65.6 122 123 A P E S-H 117 0C 41 0, 0.0 -5,-0.2 0, 0.0 -6,-0.1 -0.278 76.7 -68.0 -87.4 179.1 71.3 46.4 64.3 123 124 A L - 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0 0 16 -5,-2.7 2,-1.0 -577,-0.1 -575,-0.2 -0.940 34.0-137.2-113.9 130.5 32.4 54.1 14.4 1696 404 D K - 0 0 102 -577,-1.9 2,-0.4 -2,-0.5 -593,-0.4 -0.744 20.5-149.5 -84.6 101.4 34.8 56.7 12.9 1697 405 D L - 0 0 41 -2,-1.0 -593,-0.2 -595,-0.1 2,-0.2 -0.578 13.0-129.9 -76.9 123.0 36.0 55.1 9.6 1698 406 D T - 0 0 35 -595,-1.8 2,-0.6 -2,-0.4 -1,-0.1 -0.493 20.0-136.6 -70.8 141.7 39.5 56.3 8.7 1699 407 D K - 0 0 130 -2,-0.2 -595,-0.1 1,-0.0 14,-0.1 -0.904 14.0-122.9-109.8 122.8 39.8 57.6 5.1 1700 408 D L - 0 0 4 -2,-0.6 2,-0.4 12,-0.4 3,-0.1 0.055 26.5-135.8 -51.4 162.0 42.7 56.6 2.9 1701 409 D T > - 0 0 62 1,-0.1 4,-3.2 0, 0.0 3,-0.5 -0.970 23.1-104.5-129.3 143.5 44.9 59.4 1.4 1702 410 D E H > S+ 0 0 125 -2,-0.4 4,-3.0 1,-0.3 5,-0.2 0.812 122.4 44.6 -27.7 -62.7 46.3 59.9 -2.1 1703 411 D K H > S+ 0 0 129 2,-0.2 4,-3.2 1,-0.2 -1,-0.3 0.935 120.5 41.7 -52.8 -51.7 49.8 58.9 -1.1 1704 412 D Q H > S+ 0 0 18 -3,-0.5 4,-3.3 2,-0.2 5,-0.4 0.975 114.0 50.5 -57.7 -61.9 48.5 55.9 0.9 1705 413 D A H X>S+ 0 0 4 -4,-3.2 5,-1.8 1,-0.2 4,-1.8 0.899 114.5 46.7 -41.7 -49.4 45.9 54.9 -1.7 1706 414 D Q H ><5S+ 0 0 131 -4,-3.0 3,-0.9 -5,-0.4 -2,-0.2 0.978 110.4 50.0 -58.7 -63.0 48.6 55.1 -4.3 1707 415 D Y H 3<5S+ 0 0 102 -4,-3.2 -1,-0.2 1,-0.3 -2,-0.2 0.871 116.8 43.6 -43.3 -45.0 51.1 53.1 -2.2 1708 416 D L H 3<5S- 0 0 43 -4,-3.3 -1,-0.3 -5,-0.2 -2,-0.2 0.741 107.6-131.1 -74.2 -26.5 48.4 50.5 -1.7 1709 417 D G T <<5 + 0 0 62 -4,-1.8 -3,-0.2 -3,-0.9 -2,-0.1 0.964 66.0 107.6 73.3 52.1 47.3 50.6 -5.3 1710 418 D M S - 0 0 68 0, 0.0 3,-0.8 0, 0.0 -2,-0.1 -0.156 40.2-111.6 -62.2 165.3 40.4 41.4 -3.7 1719 427 D D T 3 S+ 0 0 132 1,-0.2 -2,-0.0 3,-0.0 0, 0.0 0.817 115.9 53.4 -74.4 -29.5 37.4 39.2 -4.6 1720 428 D H T 3 S+ 0 0 73 2,-0.0 -1,-0.2 -429,-0.0 0, 0.0 0.514 79.0 129.0 -82.9 1.3 38.8 36.1 -3.0 1721 429 D Y < - 0 0 42 -3,-0.8 -4,-0.1 1,-0.1 -679,-0.0 -0.250 43.4-163.8 -56.0 140.4 39.3 38.0 0.3 1722 430 D R 0 0 34 1,-0.2 -1,-0.1 -678,-0.0 -3,-0.0 0.416 360.0 360.0-108.4 -3.4 37.7 36.0 3.1 1723 431 D Y 0 0 12 -612,-0.0 -1,-0.2 0, 0.0 -615,-0.0 -0.213 360.0 360.0 48.0 360.0 37.4 38.6 5.9