==== 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 11-AUG-05 2AN3 . COMPND 2 MOLECULE: PHENYLETHANOLAMINE N-METHYLTRANSFERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR C.L.GEE,J.D.A.TYNDALL,G.L.GRUNEWALD,Q.WU,M.J.MCLEISH,J.L.MAR . 529 4 2 0 2 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20665.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 368 69.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 50 9.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 54 10.2 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.4 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 . 33 6.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 58 11.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 147 27.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.1 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 0 0 0 0 2 2 7 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 4 2 2 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 . 2 0 0 2 0 0 0 2 2 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 . 0 2 0 0 0 2 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 23 A V > 0 0 73 0, 0.0 4,-2.5 0, 0.0 3,-0.5 0.000 360.0 360.0 360.0 -65.7 34.6 50.2 32.4 2 24 A A T 4 + 0 0 53 1,-0.3 4,-0.2 2,-0.2 163,-0.0 0.812 360.0 51.2 -44.9 -34.1 35.6 53.9 31.9 3 25 A S T >4 S+ 0 0 99 2,-0.2 3,-1.2 1,-0.2 -1,-0.3 0.913 107.8 50.3 -71.2 -45.4 39.1 52.6 32.5 4 26 A A G >4 S+ 0 0 35 -3,-0.5 3,-2.0 1,-0.3 -2,-0.2 0.915 102.5 59.8 -61.0 -45.9 38.9 49.8 30.0 5 27 A Y G >< S+ 0 0 4 -4,-2.5 3,-1.4 1,-0.3 -1,-0.3 0.611 83.7 83.6 -61.3 -9.3 37.6 52.1 27.2 6 28 A Q G < S+ 0 0 134 -3,-1.2 -1,-0.3 -5,-0.3 -2,-0.2 0.759 94.3 44.2 -66.0 -21.9 40.8 54.1 27.5 7 29 A R G < S+ 0 0 175 -3,-2.0 198,-0.8 -4,-0.2 197,-0.4 0.324 83.1 134.8-102.7 6.5 42.5 51.6 25.2 8 30 A F < - 0 0 8 -3,-1.4 195,-0.2 -4,-0.2 75,-0.1 -0.385 42.2-156.9 -59.6 121.5 39.5 51.5 22.8 9 31 A E >> - 0 0 77 193,-2.1 4,-2.4 -2,-0.2 3,-0.6 -0.871 6.5-161.9-106.5 103.9 40.9 51.7 19.2 10 32 A P H 3> S+ 0 0 16 0, 0.0 4,-3.0 0, 0.0 5,-0.3 0.872 89.9 53.1 -51.0 -42.6 38.3 53.0 16.8 11 33 A R H 3> S+ 0 0 117 1,-0.2 4,-1.8 2,-0.2 5,-0.1 0.881 111.9 44.8 -63.3 -37.5 40.1 51.7 13.7 12 34 A A H <> S+ 0 0 18 -3,-0.6 4,-2.0 2,-0.2 -1,-0.2 0.851 113.3 51.8 -73.9 -34.2 40.3 48.2 15.1 13 35 A Y H X S+ 0 0 7 -4,-2.4 4,-2.0 2,-0.2 5,-0.4 0.971 110.7 46.3 -64.4 -54.6 36.6 48.4 16.2 14 36 A L H X S+ 0 0 0 -4,-3.0 4,-2.9 1,-0.2 -2,-0.2 0.905 114.1 49.6 -53.6 -44.2 35.4 49.5 12.8 15 37 A R H X S+ 0 0 180 -4,-1.8 4,-0.5 -5,-0.3 -1,-0.2 0.857 110.9 50.0 -64.1 -37.6 37.5 46.8 11.2 16 38 A N H < S+ 0 0 29 -4,-2.0 6,-0.2 -3,-0.1 -1,-0.2 0.809 128.3 17.6 -73.0 -31.7 36.2 44.1 13.6 17 39 A N H < S+ 0 0 18 -4,-2.0 -2,-0.2 -5,-0.1 -3,-0.2 0.562 130.1 37.8-120.3 -11.7 32.5 44.9 13.1 18 40 A Y H < S+ 0 0 8 -4,-2.9 -3,-0.2 -5,-0.4 -2,-0.1 0.184 100.9 72.2-130.5 21.8 32.1 46.9 9.9 19 41 A A S >X S- 0 0 25 -4,-0.5 4,-2.2 -5,-0.1 3,-0.5 -0.861 93.6 -27.6-126.2 158.4 34.6 45.4 7.5 20 42 A P T 34 S+ 0 0 97 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 -0.125 122.1 25.7 -48.3 146.5 34.2 42.0 5.9 21 43 A P T >4 S+ 0 0 45 0, 0.0 3,-1.7 0, 0.0 219,-0.1 -0.939 142.3 23.4 -77.9 -31.5 32.8 39.5 6.8 22 44 A R T <4 S+ 0 0 14 -3,-0.5 10,-0.5 1,-0.3 -5,-0.1 0.821 127.4 53.7 -62.8 -29.1 30.3 41.4 9.0 23 45 A G T 3< S+ 0 0 4 -4,-2.2 2,-1.0 -8,-0.2 -1,-0.3 0.388 82.5 99.4 -85.9 1.2 31.0 44.4 6.8 24 46 A D X - 0 0 74 -3,-1.7 3,-0.6 -5,-0.3 8,-0.1 -0.800 50.2-179.3 -90.5 101.7 30.2 42.5 3.6 25 47 A L T 3 + 0 0 1 -2,-1.0 -1,-0.1 1,-0.2 5,-0.1 0.425 57.5 93.4 -84.8 2.2 26.6 43.6 2.9 26 48 A a T 3 S+ 0 0 22 1,-0.1 360,-0.2 2,-0.1 -1,-0.2 0.824 72.0 73.1 -64.8 -32.2 26.1 41.5 -0.2 27 49 A N S X S- 0 0 88 -3,-0.6 3,-2.0 1,-0.1 -1,-0.1 -0.767 72.6-153.4 -89.5 112.5 24.6 38.6 1.7 28 50 A P T 3 S+ 0 0 78 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.656 91.0 66.4 -56.6 -17.3 21.1 39.6 2.8 29 51 A N T 3 S+ 0 0 118 4,-0.1 2,-0.1 5,-0.0 -3,-0.1 0.286 81.5 107.9 -90.8 12.2 21.4 37.2 5.8 30 52 A G S <> S- 0 0 10 -3,-2.0 4,-1.5 -5,-0.1 5,-0.1 -0.363 80.9-113.4 -86.9 169.2 24.1 39.2 7.5 31 53 A V H > S+ 0 0 7 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.826 112.8 55.9 -69.6 -32.4 23.9 41.3 10.6 32 54 A G H > S+ 0 0 1 -10,-0.5 4,-2.6 2,-0.2 5,-0.3 0.979 107.8 44.7 -65.5 -56.9 24.5 44.5 8.7 33 55 A P H > S+ 0 0 4 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.885 113.9 54.2 -55.4 -35.8 21.6 44.2 6.3 34 56 A W H X S+ 0 0 30 -4,-1.5 4,-2.4 2,-0.2 -2,-0.2 0.933 109.1 45.2 -63.7 -49.6 19.5 43.1 9.2 35 57 A K H X S+ 0 0 7 -4,-2.4 4,-2.4 2,-0.2 5,-0.2 0.959 115.2 47.4 -60.4 -48.8 20.3 46.2 11.3 36 58 A L H X S+ 0 0 2 -4,-2.6 4,-2.7 1,-0.2 -1,-0.2 0.871 111.5 52.4 -60.0 -36.8 19.7 48.5 8.3 37 59 A R H X S+ 0 0 77 -4,-2.2 4,-2.7 -5,-0.3 5,-0.2 0.908 108.7 49.3 -67.0 -42.2 16.5 46.8 7.5 38 60 A C H X S+ 0 0 6 -4,-2.4 4,-1.8 2,-0.2 -2,-0.2 0.943 114.9 44.4 -62.7 -46.7 15.2 47.2 11.0 39 61 A L H X S+ 0 0 2 -4,-2.4 4,-2.0 2,-0.2 5,-0.2 0.925 115.2 48.7 -63.0 -44.8 16.0 50.9 11.1 40 62 A A H X S+ 0 0 7 -4,-2.7 4,-2.1 -5,-0.2 -2,-0.2 0.933 110.8 48.6 -62.1 -49.8 14.6 51.4 7.6 41 63 A Q H X S+ 0 0 92 -4,-2.7 4,-0.5 2,-0.2 -1,-0.2 0.859 110.2 52.8 -60.4 -38.2 11.3 49.7 8.2 42 64 A T H >< S+ 0 0 6 -4,-1.8 3,-1.4 -5,-0.2 5,-0.5 0.966 113.0 41.0 -65.0 -53.4 10.7 51.6 11.4 43 65 A F H >< S+ 0 0 4 -4,-2.0 3,-1.9 1,-0.3 5,-0.3 0.832 105.9 67.1 -64.3 -29.3 11.2 55.0 9.9 44 66 A A H 3< S+ 0 0 80 -4,-2.1 -1,-0.3 1,-0.3 -2,-0.2 0.666 86.9 68.9 -65.1 -16.1 9.2 54.0 6.8 45 67 A T T << S- 0 0 63 -3,-1.4 -1,-0.3 -4,-0.5 -2,-0.2 0.687 99.6-137.5 -74.3 -18.7 6.1 53.7 9.0 46 68 A G S < S+ 0 0 45 -3,-1.9 -2,-0.1 -4,-0.3 -3,-0.1 0.496 76.4 110.3 74.5 3.4 6.2 57.5 9.3 47 69 A E + 0 0 99 -5,-0.5 2,-0.6 1,-0.2 -4,-0.1 0.517 63.4 67.8 -87.6 -5.6 5.4 57.1 13.0 48 70 A V S S+ 0 0 0 -5,-0.3 2,-0.3 -6,-0.3 -2,-0.2 -0.911 73.3 126.0-116.5 101.1 8.8 58.3 14.2 49 71 A S + 0 0 68 -2,-0.6 2,-0.3 105,-0.1 23,-0.1 -0.944 11.4 111.4-150.0 169.3 9.2 61.9 13.3 50 72 A G - 0 0 36 21,-1.0 23,-0.3 -2,-0.3 3,-0.1 -0.985 64.8 -78.3 160.0-153.0 10.1 65.3 14.7 51 73 A R S S+ 0 0 116 -2,-0.3 23,-2.9 1,-0.2 2,-0.3 0.742 99.4 42.7-113.6 -43.2 12.8 68.0 14.5 52 74 A T E -a 74 0A 6 21,-0.2 102,-1.1 100,-0.1 103,-0.9 -0.849 55.9-178.2-115.1 149.6 15.7 66.8 16.8 53 75 A L E -ab 75 155A 0 21,-2.5 23,-3.4 -2,-0.3 2,-0.4 -0.998 10.2-156.4-144.5 136.9 17.3 63.5 17.3 54 76 A I E -ab 76 156A 1 101,-2.4 103,-2.2 -2,-0.3 2,-0.7 -0.955 6.1-153.0-117.9 131.8 20.1 62.3 19.6 55 77 A D E > -ab 77 157A 0 21,-3.3 23,-0.8 -2,-0.4 3,-0.6 -0.921 18.0-146.1-104.8 113.8 22.3 59.3 18.9 56 78 A I E 3 S- b 0 158A 0 101,-3.0 103,-0.5 -2,-0.7 106,-0.1 -0.703 75.1 -3.8 -85.1 118.8 23.6 57.9 22.3 57 79 A G T 3 S+ 0 0 2 -2,-0.5 102,-0.3 101,-0.1 -1,-0.2 0.964 72.1 173.9 66.3 53.8 27.0 56.4 22.2 58 80 A S X - 0 0 0 20,-2.3 3,-1.7 -3,-0.6 21,-0.2 0.774 12.0-176.4 -62.3 -30.9 27.7 56.8 18.5 59 81 A G T 3 - 0 0 0 19,-0.7 -1,-0.2 1,-0.2 29,-0.1 -0.287 63.4 -38.6 59.0-152.1 31.3 55.7 18.8 60 82 A P T 3 S+ 0 0 2 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 0.111 114.8 97.7 -93.5 27.1 33.0 55.9 15.4 61 83 A T < + 0 0 0 -3,-1.7 27,-0.0 1,-0.1 40,-0.0 -0.826 40.0 177.5-118.7 155.7 30.0 54.8 13.3 62 84 A V > + 0 0 1 -2,-0.3 3,-2.5 2,-0.1 4,-0.3 0.480 59.9 97.8-127.0 -7.9 27.2 56.4 11.3 63 85 A Y G > S+ 0 0 2 1,-0.3 3,-1.2 2,-0.2 4,-0.3 0.802 76.3 66.5 -52.7 -34.5 25.3 53.5 9.8 64 86 A Q G 3 S+ 0 0 0 1,-0.2 -1,-0.3 -6,-0.1 4,-0.2 0.624 104.5 44.5 -65.4 -12.0 22.7 53.7 12.6 65 87 A L G <> S+ 0 0 0 -3,-2.5 4,-2.7 1,-0.1 -1,-0.2 0.392 80.6 100.2-114.0 4.2 21.6 57.1 11.3 66 88 A L T <4 S+ 0 0 0 -3,-1.2 4,-0.2 -4,-0.3 -2,-0.1 0.849 95.7 29.6 -58.9 -40.8 21.4 56.5 7.5 67 89 A S T >4 S+ 0 0 3 -4,-0.3 3,-0.6 2,-0.1 -1,-0.2 0.747 118.9 58.8 -89.9 -26.3 17.6 56.0 7.4 68 90 A A G >> S+ 0 0 0 1,-0.2 3,-3.1 -4,-0.2 4,-0.5 0.908 86.9 73.4 -67.6 -46.2 17.0 58.3 10.3 69 91 A C G >< S+ 0 0 0 -4,-2.7 3,-0.6 1,-0.3 -1,-0.2 0.707 89.0 61.1 -44.4 -29.6 18.6 61.4 8.8 70 92 A S G <4 S+ 0 0 35 -3,-0.6 -1,-0.3 1,-0.2 -2,-0.1 0.486 105.9 47.2 -81.6 0.9 15.7 62.0 6.4 71 93 A H G <4 S+ 0 0 43 -3,-3.1 -21,-1.0 1,-0.2 2,-0.4 0.437 110.0 50.0-117.5 -3.3 13.2 62.4 9.3 72 94 A F << - 0 0 0 -3,-0.6 -1,-0.2 -4,-0.5 -21,-0.2 -0.966 53.9-166.2-141.8 122.7 15.0 64.8 11.6 73 95 A E S S+ 0 0 110 -2,-0.4 2,-0.6 -23,-0.3 -21,-0.2 0.758 83.7 53.4 -77.2 -26.6 16.7 68.1 10.6 74 96 A D E S+a 52 0A 12 -23,-2.9 -21,-2.5 55,-0.1 2,-0.5 -0.904 70.3 177.3-115.0 106.8 18.7 68.5 13.8 75 97 A I E -ac 53 129A 0 53,-3.1 55,-1.7 -2,-0.6 56,-1.0 -0.916 12.6-162.7-113.7 132.9 20.8 65.5 14.7 76 98 A T E -ac 54 131A 1 -23,-3.4 -21,-3.3 -2,-0.5 2,-0.3 -0.946 5.0-165.0-114.8 119.1 23.2 65.2 17.6 77 99 A M E -ac 55 132A 0 54,-2.6 56,-2.9 -2,-0.5 2,-0.3 -0.745 15.8-178.2 -99.2 150.5 25.8 62.5 17.7 78 100 A T E + c 0 133A 0 -23,-0.8 -20,-2.3 -2,-0.3 -19,-0.7 -0.918 14.5 164.7-144.4 169.5 27.6 61.6 20.9 79 101 A D E - c 0 134A 0 54,-1.8 56,-0.8 -2,-0.3 6,-0.1 -0.872 38.0-125.5 177.9 152.9 30.3 59.5 22.7 80 102 A F S S+ 0 0 60 54,-0.3 2,-0.3 -2,-0.2 -1,-0.1 0.864 89.5 70.4 -70.9 -41.8 32.4 59.1 25.7 81 103 A L > - 0 0 12 1,-0.1 4,-1.9 53,-0.1 5,-0.1 -0.616 65.4-150.1 -89.7 140.1 35.7 59.0 24.0 82 104 A E H > S+ 0 0 101 -2,-0.3 4,-2.2 1,-0.2 5,-0.2 0.882 99.8 60.5 -68.9 -39.1 37.5 61.9 22.3 83 105 A V H > S+ 0 0 60 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.833 106.8 46.3 -59.1 -33.2 39.1 59.5 19.8 84 106 A N H > S+ 0 0 0 2,-0.2 4,-2.8 1,-0.2 5,-0.2 0.953 109.5 51.5 -74.4 -48.6 35.7 58.4 18.6 85 107 A R H X S+ 0 0 42 -4,-1.9 4,-2.1 1,-0.2 -2,-0.2 0.841 111.4 51.7 -54.8 -31.8 34.3 62.0 18.3 86 108 A Q H X S+ 0 0 82 -4,-2.2 4,-1.9 2,-0.2 -1,-0.2 0.908 107.7 49.1 -70.5 -44.2 37.4 62.6 16.3 87 109 A E H X S+ 0 0 4 -4,-1.7 4,-1.2 2,-0.2 12,-0.3 0.889 111.3 51.4 -62.9 -39.3 36.9 59.7 14.0 88 110 A L H >X S+ 0 0 2 -4,-2.8 4,-2.7 1,-0.2 3,-0.9 0.954 106.9 53.7 -60.7 -50.5 33.3 60.9 13.5 89 111 A G H 3X S+ 0 0 18 -4,-2.1 4,-2.8 1,-0.3 6,-0.3 0.868 101.7 58.8 -52.0 -42.7 34.5 64.3 12.6 90 112 A R H 3<>S+ 0 0 66 -4,-1.9 5,-2.1 1,-0.2 4,-0.4 0.848 111.9 40.6 -58.3 -35.5 36.8 62.9 9.9 91 113 A W H <<5S+ 0 0 8 -4,-1.2 3,-0.3 -3,-0.9 -2,-0.2 0.887 114.3 50.8 -81.1 -40.1 33.8 61.4 8.2 92 114 A L H <5S+ 0 0 16 -4,-2.7 -2,-0.2 1,-0.2 -3,-0.2 0.858 118.8 38.9 -64.7 -33.2 31.5 64.4 8.7 93 115 A Q T <5S- 0 0 123 -4,-2.8 -1,-0.2 -5,-0.3 -2,-0.2 0.514 106.7-126.1 -93.0 -6.5 34.1 66.7 7.3 94 116 A E T 5 + 0 0 140 -4,-0.4 -3,-0.2 -3,-0.3 -4,-0.1 0.841 53.5 165.2 63.1 33.7 35.2 64.3 4.6 95 117 A E > < - 0 0 94 -5,-2.1 3,-1.5 -6,-0.3 -1,-0.1 -0.222 45.3 -65.8 -77.2 168.6 38.8 64.7 5.9 96 118 A P T 3 S+ 0 0 121 0, 0.0 -1,-0.2 0, 0.0 -2,-0.0 -0.254 118.5 15.4 -57.0 137.1 41.8 62.4 5.1 97 119 A G T 3 S+ 0 0 56 1,-0.2 -6,-0.1 -3,-0.1 3,-0.1 0.529 81.6 160.0 78.3 6.6 41.5 58.9 6.4 98 120 A A < - 0 0 31 -3,-1.5 -1,-0.2 -8,-0.3 2,-0.2 -0.250 49.4-100.6 -58.8 151.7 37.8 58.9 7.1 99 121 A F - 0 0 31 -12,-0.3 2,-1.0 -39,-0.1 -1,-0.1 -0.494 35.1-115.3 -73.4 145.4 36.2 55.5 7.3 100 122 A N + 0 0 114 -2,-0.2 3,-0.4 1,-0.1 4,-0.2 -0.724 41.6 164.7 -89.7 101.2 34.4 54.4 4.2 101 123 A W > + 0 0 2 -2,-1.0 4,-2.3 1,-0.2 3,-0.5 0.266 42.5 112.0 -94.6 10.4 30.7 53.9 5.0 102 124 A S H > S+ 0 0 19 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.831 71.4 55.2 -55.7 -37.4 29.7 53.9 1.3 103 125 A M H > S+ 0 0 31 -3,-0.4 4,-2.1 1,-0.2 -1,-0.2 0.911 111.9 44.5 -64.5 -39.1 28.6 50.2 1.3 104 126 A Y H > S+ 0 0 5 -3,-0.5 4,-2.3 2,-0.2 -2,-0.2 0.882 113.0 50.8 -70.4 -38.8 26.2 50.9 4.2 105 127 A S H X S+ 0 0 0 -4,-2.3 4,-2.0 2,-0.2 -2,-0.2 0.924 111.2 49.3 -63.4 -43.3 24.9 54.1 2.6 106 128 A Q H X S+ 0 0 9 -4,-2.7 4,-1.9 1,-0.2 -2,-0.2 0.903 112.9 46.3 -63.2 -42.9 24.3 52.2 -0.7 107 129 A H H X S+ 0 0 12 -4,-2.1 4,-3.4 2,-0.2 5,-0.2 0.861 108.4 54.6 -70.6 -34.0 22.4 49.4 1.0 108 130 A A H X S+ 0 0 0 -4,-2.3 4,-2.9 1,-0.2 -1,-0.2 0.921 111.2 46.8 -63.2 -40.7 20.3 51.8 3.1 109 131 A C H X>S+ 0 0 1 -4,-2.0 4,-1.3 2,-0.2 5,-0.7 0.869 113.2 49.4 -65.9 -36.8 19.3 53.4 -0.2 110 132 A L H <5S+ 0 0 18 -4,-1.9 -2,-0.2 2,-0.2 -1,-0.2 0.946 114.5 44.1 -65.6 -50.2 18.6 50.0 -1.6 111 133 A I H <5S+ 0 0 55 -4,-3.4 -2,-0.2 1,-0.2 -1,-0.2 0.874 110.3 54.1 -63.9 -42.5 16.5 48.9 1.4 112 134 A E H <5S- 0 0 32 -4,-2.9 -1,-0.2 -5,-0.2 -2,-0.2 0.821 92.5-152.8 -65.3 -28.5 14.6 52.2 1.5 113 135 A G T <5 + 0 0 58 -4,-1.3 -3,-0.1 -5,-0.2 -4,-0.1 0.837 56.4 122.1 61.0 36.8 13.7 51.8 -2.1 114 136 A K S - 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