==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-SEP-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 29-DEC-09 3L7R . COMPND 2 MOLECULE: 5-METHYLTETRAHYDROPTEROYLTRIGLUTAMATE--HOMOCYSTEI . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS MUTANS; . AUTHOR T.M.FU,Y.H.LIANG,X.D.SU . 736 5 1 0 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 29000.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 506 68.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 77 10.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 17 2.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.3 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 . 1 0.1 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 . 41 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 83 11.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 254 34.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 1.4 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 3 1 1 1 1 3 2 1 1 2 1 2 0 0 0 1 1 3 1 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 6 2 4 1 5 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 . 1 0 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 3 1 0 0 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 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 1 A M 0 0 193 0, 0.0 2,-0.6 0, 0.0 354,-0.1 0.000 360.0 360.0 360.0 -60.4 30.2 -1.0 -23.9 2 2 A T - 0 0 14 352,-0.2 310,-0.1 308,-0.1 356,-0.1 -0.786 360.0-132.1 -87.6 121.9 28.4 -2.3 -20.8 3 3 A K E -a 312 0A 50 308,-0.8 310,-2.7 -2,-0.6 2,-0.3 -0.361 14.8-155.8 -75.5 148.5 26.7 0.6 -18.9 4 4 A V E +a 313 0A 0 50,-0.3 52,-2.4 308,-0.2 53,-1.5 -0.941 21.7 156.3-118.7 150.6 27.0 1.3 -15.2 5 5 A S B -g 57 0B 0 308,-2.5 2,-0.3 -2,-0.3 53,-0.1 -0.716 25.8-137.8-147.4-164.3 24.4 3.2 -13.1 6 6 A S - 0 0 0 51,-0.6 312,-0.1 -2,-0.2 3,-0.1 -0.949 14.3-137.0-163.8 156.3 23.1 3.8 -9.6 7 7 A L S S- 0 0 2 310,-0.4 2,-0.3 1,-0.3 311,-0.2 0.748 76.3 -31.8 -91.3 -27.6 19.6 4.2 -8.0 8 8 A G - 0 0 0 309,-0.3 311,-1.7 53,-0.1 -1,-0.3 -0.976 50.8-128.1-179.8 173.2 20.4 7.0 -5.6 9 9 A Y - 0 0 7 -2,-0.3 311,-0.2 310,-0.2 309,-0.1 -0.972 35.7 -93.3-143.2 151.0 22.9 8.7 -3.3 10 10 A P - 0 0 5 0, 0.0 310,-0.1 0, 0.0 311,-0.1 -0.235 22.0-149.5 -62.1 158.9 22.9 9.8 0.3 11 11 A R S S+ 0 0 3 309,-0.1 7,-0.2 1,-0.1 35,-0.1 0.635 77.0 87.6 -96.3 -19.1 21.9 13.4 1.0 12 12 A L S S- 0 0 4 6,-0.1 6,-2.4 5,-0.1 7,-0.4 0.831 79.0-142.2 -53.1 -47.7 24.1 13.8 4.1 13 13 A G > - 0 0 7 3,-0.2 3,-1.8 4,-0.2 311,-0.1 -0.064 41.5 -66.1 87.3 158.7 27.4 14.9 2.6 14 14 A E T 3 S+ 0 0 72 1,-0.3 481,-0.2 2,-0.1 -1,-0.1 0.741 136.2 22.8 -56.8 -29.0 30.8 13.8 3.9 15 15 A N T 3 S- 0 0 68 -3,-0.2 -1,-0.3 0, 0.0 -2,-0.1 -0.034 118.1 -94.5-129.6 31.6 30.4 15.5 7.3 16 16 A R <> + 0 0 72 -3,-1.8 4,-2.4 1,-0.1 5,-0.2 0.763 69.5 151.5 63.4 29.7 26.6 15.9 7.5 17 17 A E H > S+ 0 0 70 1,-0.2 4,-2.1 2,-0.2 -4,-0.2 0.850 73.0 56.8 -55.4 -33.8 26.6 19.4 6.1 18 18 A W H > S+ 0 0 0 -6,-2.4 4,-2.2 2,-0.2 5,-0.3 0.911 107.1 47.2 -65.0 -44.6 23.0 18.5 4.9 19 19 A K H > S+ 0 0 34 -7,-0.4 4,-1.9 1,-0.2 -2,-0.2 0.915 114.3 46.3 -61.4 -45.7 21.9 17.7 8.4 20 20 A K H X S+ 0 0 113 -4,-2.4 4,-1.6 1,-0.2 -2,-0.2 0.847 112.4 53.3 -67.1 -33.1 23.4 20.9 9.8 21 21 A L H X S+ 0 0 25 -4,-2.1 4,-1.6 -5,-0.2 -2,-0.2 0.943 112.6 38.6 -70.1 -52.1 22.0 23.0 7.0 22 22 A I H X S+ 0 0 0 -4,-2.2 4,-2.2 1,-0.2 -2,-0.2 0.889 116.7 52.3 -69.8 -35.7 18.3 22.0 7.3 23 23 A E H X S+ 0 0 59 -4,-1.9 4,-1.3 -5,-0.3 -1,-0.2 0.855 108.4 51.6 -66.4 -34.1 18.5 21.9 11.1 24 24 A A H <>S+ 0 0 26 -4,-1.6 5,-3.3 -5,-0.2 6,-0.6 0.836 108.2 52.5 -70.4 -33.1 19.9 25.5 11.0 25 25 A Y H ><5S+ 0 0 24 -4,-1.6 3,-1.7 4,-0.3 5,-0.2 0.926 106.9 50.7 -67.4 -46.0 17.0 26.6 8.8 26 26 A W H 3<5S+ 0 0 56 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.840 109.5 52.7 -60.3 -31.1 14.4 25.2 11.1 27 27 A A T 3<5S- 0 0 63 -4,-1.3 -1,-0.3 -5,-0.2 -2,-0.2 0.413 119.0-111.9 -84.9 2.7 16.1 27.1 14.0 28 28 A G T < 5S+ 0 0 66 -3,-1.7 -3,-0.2 2,-0.2 -2,-0.1 0.709 89.1 115.1 74.1 21.9 16.0 30.3 12.0 29 29 A K < + 0 0 166 -5,-3.3 2,-0.3 1,-0.2 -4,-0.3 0.374 69.0 49.6-103.0 2.0 19.8 30.4 11.6 30 30 A V S S- 0 0 31 -6,-0.6 -2,-0.2 -5,-0.2 -1,-0.2 -0.969 77.9-133.8-144.8 125.3 19.8 30.0 7.8 31 31 A S > - 0 0 63 -2,-0.3 4,-1.8 1,-0.1 5,-0.1 -0.098 30.7-104.6 -69.9 172.5 17.9 32.0 5.3 32 32 A K H > S+ 0 0 84 1,-0.2 4,-2.6 2,-0.2 5,-0.3 0.937 121.9 53.3 -62.4 -46.4 15.9 30.5 2.3 33 33 A N H > S+ 0 0 128 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.878 111.5 44.5 -55.4 -42.1 18.7 31.7 -0.1 34 34 A D H > S+ 0 0 102 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.796 110.0 56.9 -78.2 -25.5 21.4 29.9 2.0 35 35 A L H X S+ 0 0 0 -4,-1.8 4,-2.4 2,-0.2 -2,-0.2 0.976 114.0 37.4 -62.0 -54.7 19.2 26.8 2.3 36 36 A F H X S+ 0 0 95 -4,-2.6 4,-2.0 2,-0.2 -2,-0.2 0.858 116.5 51.3 -71.6 -36.9 18.9 26.4 -1.5 37 37 A A H X S+ 0 0 45 -4,-2.2 4,-2.6 -5,-0.3 -1,-0.2 0.927 112.9 46.9 -62.7 -45.7 22.4 27.5 -2.3 38 38 A G H X S+ 0 0 12 -4,-1.9 4,-1.8 1,-0.2 -2,-0.2 0.918 112.5 48.9 -62.1 -45.0 23.7 25.0 0.3 39 39 A A H X S+ 0 0 1 -4,-2.4 4,-2.0 1,-0.2 -1,-0.2 0.838 111.5 51.2 -63.3 -33.7 21.5 22.2 -1.1 40 40 A K H X S+ 0 0 105 -4,-2.0 4,-2.6 2,-0.2 5,-0.3 0.930 105.5 54.1 -68.0 -47.1 22.7 23.1 -4.6 41 41 A E H X S+ 0 0 144 -4,-2.6 4,-1.8 1,-0.2 -2,-0.2 0.887 110.3 48.8 -51.9 -44.0 26.4 22.9 -3.6 42 42 A L H X S+ 0 0 17 -4,-1.8 4,-2.4 2,-0.2 -1,-0.2 0.945 110.5 48.6 -63.8 -51.5 25.7 19.4 -2.3 43 43 A R H X S+ 0 0 44 -4,-2.0 4,-2.7 1,-0.2 5,-0.2 0.933 113.1 46.8 -55.3 -51.6 23.8 18.1 -5.3 44 44 A L H X S+ 0 0 56 -4,-2.6 4,-1.9 1,-0.2 -1,-0.2 0.889 111.4 53.5 -58.5 -39.7 26.5 19.4 -7.8 45 45 A D H X S+ 0 0 74 -4,-1.8 4,-1.6 -5,-0.3 -1,-0.2 0.907 111.6 44.8 -59.2 -43.7 29.1 17.8 -5.5 46 46 A F H X S+ 0 0 9 -4,-2.4 4,-1.9 1,-0.2 -2,-0.2 0.846 109.6 54.5 -71.9 -37.9 27.3 14.5 -5.6 47 47 A L H X S+ 0 0 11 -4,-2.7 4,-2.1 1,-0.2 -1,-0.2 0.866 108.1 51.1 -63.6 -37.6 26.8 14.6 -9.4 48 48 A K H X S+ 0 0 47 -4,-1.9 4,-3.2 -5,-0.2 5,-0.2 0.904 107.5 51.5 -66.4 -44.1 30.5 15.1 -9.9 49 49 A K H X S+ 0 0 40 -4,-1.6 4,-1.0 1,-0.2 -2,-0.2 0.911 113.6 44.9 -59.2 -41.8 31.5 12.2 -7.7 50 50 A Q H <>S+ 0 0 4 -4,-1.9 5,-1.5 2,-0.2 4,-0.4 0.865 114.1 49.6 -72.8 -35.7 29.2 9.9 -9.7 51 51 A L H ><5S+ 0 0 48 -4,-2.1 3,-1.5 1,-0.2 -2,-0.2 0.932 110.0 50.6 -63.2 -47.3 30.4 11.4 -12.9 52 52 A N H 3<5S+ 0 0 134 -4,-3.2 -1,-0.2 1,-0.3 -2,-0.2 0.684 101.8 62.1 -69.5 -18.8 34.1 10.9 -11.9 53 53 A A T 3<5S- 0 0 19 -4,-1.0 -1,-0.3 -5,-0.2 -2,-0.2 0.634 118.8-111.0 -79.0 -15.4 33.4 7.3 -11.0 54 54 A G T < 5 + 0 0 16 -3,-1.5 -50,-0.3 -4,-0.4 -3,-0.2 0.517 54.5 167.1 100.3 7.2 32.4 6.7 -14.7 55 55 A L < - 0 0 0 -5,-1.5 -1,-0.2 1,-0.1 3,-0.2 -0.247 26.0-159.3 -55.2 139.3 28.7 6.1 -14.4 56 56 A D S S+ 0 0 51 -52,-2.4 2,-0.4 1,-0.3 -51,-0.2 0.699 86.6 35.7 -91.7 -25.8 26.8 6.2 -17.7 57 57 A L B S-g 5 0B 10 -53,-1.5 -51,-0.6 94,-0.1 -1,-0.3 -0.918 76.9-164.0-132.5 105.8 23.5 6.9 -16.1 58 58 A I E -h 150 0C 0 91,-3.2 93,-3.6 -2,-0.4 2,-0.1 -0.806 25.0-117.7 -99.4 122.8 23.6 9.1 -13.1 59 59 A P E -h 151 0C 4 0, 0.0 2,-0.4 0, 0.0 -52,-0.1 -0.345 33.7-176.5 -63.6 127.6 20.5 9.1 -10.9 60 60 A V E +h 152 0C 8 91,-2.8 93,-2.2 -2,-0.1 79,-0.1 -0.969 57.2 38.7-128.6 120.1 18.8 12.5 -10.6 61 61 A G S S+ 0 0 6 -2,-0.4 -1,-0.1 91,-0.2 -53,-0.1 0.123 81.3 92.4 141.0 -20.7 15.8 13.2 -8.5 62 62 A D + 0 0 23 -55,-0.1 2,-0.2 92,-0.1 6,-0.1 0.602 58.6 104.8 -81.3 -13.5 16.3 11.3 -5.2 63 63 A F + 0 0 23 2,-0.1 2,-0.3 -53,-0.0 4,-0.1 -0.501 50.5 168.2 -67.6 138.9 18.0 14.2 -3.5 64 64 A S - 0 0 4 -2,-0.2 4,-0.1 2,-0.1 -2,-0.1 -0.938 47.9-128.4-149.9 162.8 15.6 15.7 -1.0 65 65 A L S S- 0 0 23 -2,-0.3 -2,-0.1 2,-0.2 3,-0.0 0.290 104.4 -18.0 -99.3 7.4 15.5 18.1 1.9 66 66 A Y S S- 0 0 13 434,-0.1 434,-0.6 435,-0.0 2,-0.3 0.122 125.7 -3.7-170.6 -53.9 13.7 15.5 4.1 67 67 A D > - 0 0 0 432,-0.1 4,-1.7 -4,-0.1 -2,-0.2 -0.956 43.4-138.2-164.4 141.1 12.1 12.6 2.2 68 68 A H H > S+ 0 0 26 -2,-0.3 4,-0.7 2,-0.2 87,-0.2 0.673 107.2 49.4 -77.6 -20.1 11.4 11.4 -1.4 69 69 A I H >> S+ 0 0 0 2,-0.2 4,-2.2 1,-0.1 3,-0.9 0.915 109.3 51.2 -81.1 -49.9 7.8 10.3 -0.7 70 70 A L H 3> S+ 0 0 1 1,-0.3 4,-2.3 2,-0.2 5,-0.3 0.876 104.4 60.7 -47.9 -40.7 7.0 13.6 1.0 71 71 A D H 3X S+ 0 0 13 -4,-1.7 4,-2.0 1,-0.2 -1,-0.3 0.873 105.5 46.4 -57.3 -39.3 8.4 15.3 -2.1 72 72 A L H S+ 0 0 4 -4,-2.2 5,-2.9 2,-0.2 4,-0.8 0.964 113.8 38.1 -53.6 -57.7 3.0 14.4 -1.8 74 74 A V H <5S+ 0 0 9 -4,-2.3 3,-0.5 1,-0.2 -1,-0.2 0.897 119.1 50.0 -61.5 -40.5 3.7 18.2 -2.1 75 75 A Q H <5S+ 0 0 2 -4,-2.0 56,-2.1 -5,-0.3 57,-0.5 0.797 116.3 40.2 -68.2 -31.7 4.5 17.8 -5.8 76 76 A F H <5S- 0 0 0 -4,-2.9 53,-1.2 54,-0.2 -1,-0.2 0.383 115.3-111.1-101.4 -0.1 1.3 15.9 -6.6 77 77 A N T <5 + 0 0 25 -4,-0.8 2,-1.2 -3,-0.5 -3,-0.2 0.758 69.3 143.2 77.2 26.6 -0.9 18.0 -4.3 78 78 A I < + 0 0 1 -5,-2.9 44,-0.5 -6,-0.3 -1,-0.2 -0.563 25.8 156.7 -93.8 68.4 -1.5 15.2 -1.8 79 79 A I - 0 0 12 -2,-1.2 47,-0.1 -5,-0.1 5,-0.1 -0.830 50.0-100.7-104.0 131.6 -1.4 17.6 1.2 80 80 A P > - 0 0 3 0, 0.0 3,-2.4 0, 0.0 4,-0.4 -0.163 31.9-119.0 -49.5 137.4 -3.1 16.7 4.5 81 81 A K G > S+ 0 0 91 1,-0.3 3,-1.7 2,-0.2 4,-0.2 0.823 111.6 62.8 -48.0 -39.9 -6.4 18.5 4.9 82 82 A R G 3 S+ 0 0 77 1,-0.3 -1,-0.3 2,-0.1 3,-0.2 0.681 108.1 42.5 -64.7 -16.8 -5.2 20.3 8.0 83 83 A F G X S+ 0 0 1 -3,-2.4 3,-1.6 1,-0.1 -1,-0.3 0.346 79.8 110.3-105.2 2.1 -2.5 22.1 5.9 84 84 A A T < S+ 0 0 76 -3,-1.7 -1,-0.1 -4,-0.4 -2,-0.1 0.635 75.3 55.0 -58.8 -14.8 -4.8 22.8 3.0 85 85 A K T 3 S+ 0 0 93 -3,-0.2 -1,-0.3 -4,-0.2 -2,-0.1 0.731 86.6 96.3 -91.2 -25.1 -4.8 26.6 3.7 86 86 A E S < S- 0 0 78 -3,-1.6 2,-0.1 1,-0.1 -3,-0.0 -0.233 84.1-103.6 -63.4 152.1 -1.0 27.1 3.7 87 87 A P - 0 0 86 0, 0.0 2,-1.5 0, 0.0 5,-0.2 -0.509 39.9-106.7 -71.8 148.9 0.8 28.3 0.6 88 88 A I S S+ 0 0 82 -2,-0.1 2,-0.2 4,-0.1 -4,-0.0 -0.634 75.3 110.8 -85.4 91.1 2.6 25.6 -1.2 89 89 A D S >> S- 0 0 72 -2,-1.5 4,-2.3 0, 0.0 3,-0.6 -0.790 84.4 -73.9-144.1-170.9 6.3 26.3 -0.5 90 90 A I H 3> S+ 0 0 20 1,-0.3 4,-2.5 -2,-0.2 5,-0.2 0.793 125.6 58.0 -65.3 -28.3 9.2 24.9 1.5 91 91 A D H 3> S+ 0 0 69 2,-0.2 4,-1.4 1,-0.2 -1,-0.3 0.847 108.4 45.5 -69.0 -34.9 7.7 26.0 4.8 92 92 A L H <> S+ 0 0 4 -3,-0.6 4,-2.4 -5,-0.2 -2,-0.2 0.887 109.4 57.9 -71.1 -39.1 4.6 23.9 4.1 93 93 A Y H X S+ 0 0 17 -4,-2.3 4,-1.5 1,-0.2 -2,-0.2 0.948 112.8 38.1 -51.2 -53.7 7.0 21.1 3.0 94 94 A F H X S+ 0 0 10 -4,-2.5 4,-2.7 1,-0.2 5,-0.5 0.744 109.3 63.5 -74.0 -24.2 8.7 21.2 6.4 95 95 A A H X S+ 0 0 9 -4,-1.4 4,-2.8 2,-0.2 -1,-0.2 0.918 105.4 45.5 -64.2 -44.0 5.4 21.7 8.2 96 96 A I H < S+ 0 0 3 -4,-2.4 10,-3.2 1,-0.2 -2,-0.2 0.898 116.8 46.2 -62.3 -42.2 4.1 18.4 6.9 97 97 A A H < S+ 0 0 7 -4,-1.5 -2,-0.2 -5,-0.2 -1,-0.2 0.882 135.2 10.3 -68.1 -39.0 7.4 16.7 7.9 98 98 A R H < S- 0 0 118 -4,-2.7 7,-0.4 -5,-0.1 -3,-0.2 0.572 100.6-121.0-122.6 -16.6 7.7 18.3 11.4 99 99 A G < - 0 0 24 -4,-2.8 5,-0.2 -5,-0.5 6,-0.2 0.416 19.5-127.3 79.8 138.7 4.4 20.0 12.2 100 100 A N - 0 0 61 3,-0.8 2,-1.8 4,-0.1 3,-0.3 -0.401 44.8 -69.0-105.3-171.1 3.8 23.6 13.0 101 101 A K S S+ 0 0 107 1,-0.2 3,-0.1 -2,-0.1 -2,-0.0 -0.543 129.0 24.8 -84.6 78.1 2.1 25.4 15.9 102 102 A E S S+ 0 0 89 -2,-1.8 2,-0.4 1,-0.2 -1,-0.2 -0.073 119.0 56.3 160.3 -37.1 -1.5 24.4 15.0 103 103 A N S S- 0 0 33 -3,-0.3 -3,-0.8 -20,-0.0 -1,-0.2 -0.965 74.1-131.4-125.7 136.4 -1.0 21.2 13.0 104 104 A V - 0 0 108 -2,-0.4 -5,-0.3 -5,-0.2 -4,-0.1 -0.419 37.1 -94.3 -79.6 160.3 0.8 18.0 13.9 105 105 A A - 0 0 34 -7,-0.4 -8,-0.2 -6,-0.2 -9,-0.2 -0.276 40.9 -97.6 -69.8 156.7 3.3 16.4 11.6 106 106 A S - 0 0 11 -10,-3.2 -1,-0.1 -11,-0.1 2,-0.1 -0.326 49.0-102.3 -61.6 158.2 2.5 13.7 9.1 107 107 A S - 0 0 82 13,-0.4 13,-2.4 -3,-0.1 2,-0.4 -0.413 30.3-141.3 -81.1 160.5 3.3 10.2 10.3 108 108 A M E -I 119 0D 77 11,-0.3 2,-0.3 -2,-0.1 11,-0.2 -0.953 14.9-171.8-122.3 148.0 6.3 8.2 9.2 109 109 A K E -I 118 0D 71 9,-2.0 9,-2.1 -2,-0.4 2,-0.2 -0.864 36.7 -82.1-127.2 166.0 6.7 4.5 8.5 110 110 A K E -I 117 0D 63 -2,-0.3 2,-1.6 7,-0.3 7,-0.3 -0.460 36.9-122.7 -66.8 135.3 9.6 2.2 7.7 111 111 A W > - 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0 0 0 45,-3.4 4,-1.8 -2,-0.5 5,-0.1 -0.160 27.4-102.6 -70.2 171.3 19.6 -9.4 22.5 542 544 A P H > S+ 0 0 2 0, 0.0 4,-2.2 0, 0.0 5,-0.2 0.775 115.2 60.5 -69.1 -31.2 21.4 -10.7 19.4 543 545 A I H > S+ 0 0 7 2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.955 109.7 40.2 -60.9 -53.1 18.6 -9.7 17.0 544 546 A T H > S+ 0 0 0 42,-0.3 4,-2.4 1,-0.2 5,-0.2 0.926 113.8 54.3 -64.6 -44.1 18.7 -6.1 17.8 545 547 A I H < S+ 0 0 1 -4,-1.8 4,-0.5 1,-0.2 -1,-0.2 0.884 114.0 42.2 -58.1 -39.7 22.5 -6.1 17.9 546 548 A T H >< S+ 0 0 6 -4,-2.2 3,-0.7 2,-0.2 -2,-0.2 0.934 114.8 48.5 -71.8 -47.3 22.6 -7.5 14.4 547 549 A N H 3< S+ 0 0 50 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.802 113.0 47.0 -66.5 -31.3 19.9 -5.4 12.9 548 550 A W T 3< S+ 0 0 99 -4,-2.4 -1,-0.2 -5,-0.2 2,-0.2 0.558 111.1 62.6 -87.3 -11.2 21.3 -2.1 14.2 549 551 A S S < S- 0 0 5 -3,-0.7 2,-0.8 -4,-0.5 -41,-0.2 -0.658 94.4-104.8-104.2 165.1 24.8 -3.0 13.1 550 552 A F B -v 508 0J 17 -43,-2.7 -41,-2.5 -2,-0.2 2,-0.1 -0.861 52.3-151.4 -83.8 109.8 26.3 -3.6 9.7 551 553 A E - 0 0 59 -2,-0.8 -262,-0.2 -5,-0.2 -41,-0.1 -0.428 18.5 -92.4 -87.4 156.1 26.6 -7.4 9.9 552 554 A R - 0 0 11 -43,-0.1 -1,-0.1 1,-0.1 8,-0.1 -0.394 28.7-167.9 -55.5 138.9 29.1 -9.8 8.3 553 555 A T S S+ 0 0 83 1,-0.1 -1,-0.1 -3,-0.1 4,-0.1 0.362 76.3 77.7-109.2 0.4 27.7 -11.1 5.0 554 556 A D S S+ 0 0 59 2,-0.1 -1,-0.1 1,-0.1 -2,-0.0 0.536 96.4 46.3 -88.6 -6.5 30.4 -13.8 4.8 555 557 A I S S- 0 0 22 -3,-0.0 5,-0.1 2,-0.0 -1,-0.1 -0.993 97.0 -95.3-134.0 147.9 28.6 -16.0 7.3 556 558 A P > - 0 0 73 0, 0.0 4,-1.9 0, 0.0 3,-0.3 -0.125 33.5-111.9 -63.0 152.8 24.9 -17.0 7.6 557 559 A R H > S+ 0 0 97 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.877 114.9 52.3 -45.5 -50.3 22.5 -15.1 9.8 558 560 A D H > S+ 0 0 68 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.900 106.6 52.3 -64.1 -39.8 22.1 -18.0 12.3 559 561 A Q H > S+ 0 0 83 -3,-0.3 4,-1.9 2,-0.2 -1,-0.2 0.915 112.4 46.3 -60.3 -43.2 25.8 -18.5 12.8 560 562 A L H X S+ 0 0 5 -4,-1.9 4,-2.2 2,-0.2 5,-0.2 0.941 109.7 53.8 -63.7 -47.9 26.2 -14.8 13.6 561 563 A F H X S+ 0 0 5 -4,-2.8 4,-2.7 1,-0.2 -2,-0.2 0.899 109.4 49.0 -51.0 -46.1 23.2 -14.9 15.9 562 564 A N H X S+ 0 0 19 -4,-2.4 4,-2.3 1,-0.2 -1,-0.2 0.885 106.9 54.9 -65.4 -40.1 24.7 -17.8 17.9 563 565 A Q H X S+ 0 0 11 -4,-1.9 4,-1.4 2,-0.2 -1,-0.2 0.909 112.7 42.8 -57.0 -46.3 28.0 -16.0 18.2 564 566 A I H X S+ 0 0 0 -4,-2.2 4,-2.6 2,-0.2 5,-0.3 0.915 108.7 58.7 -69.1 -43.1 26.4 -13.0 19.8 565 567 A G H X S+ 0 0 0 -4,-2.7 4,-2.3 1,-0.2 -2,-0.2 0.901 103.8 53.8 -48.7 -45.3 24.2 -15.3 21.9 566 568 A L H X S+ 0 0 11 -4,-2.3 4,-2.3 2,-0.2 -1,-0.2 0.906 108.0 48.6 -57.9 -44.9 27.4 -16.7 23.4 567 569 A A H X S+ 0 0 5 -4,-1.4 4,-2.1 2,-0.2 -2,-0.2 0.918 110.8 49.7 -64.7 -44.7 28.7 -13.3 24.3 568 570 A I H X S+ 0 0 12 -4,-2.6 4,-2.3 1,-0.2 -1,-0.2 0.871 109.5 54.4 -59.4 -36.7 25.4 -12.3 26.0 569 571 A K H X S+ 0 0 21 -4,-2.3 4,-2.3 -5,-0.3 -2,-0.2 0.942 108.4 47.1 -60.6 -47.5 25.6 -15.7 27.8 570 572 A D H X S+ 0 0 47 -4,-2.3 4,-1.4 1,-0.2 -2,-0.2 0.821 114.0 47.7 -67.1 -31.3 29.1 -14.8 29.1 571 573 A E H X S+ 0 0 4 -4,-2.1 4,-1.8 2,-0.2 -1,-0.2 0.846 110.2 52.0 -76.2 -34.8 27.9 -11.4 30.2 572 574 A I H X S+ 0 0 4 -4,-2.3 4,-2.5 2,-0.2 5,-0.2 0.876 106.2 55.3 -67.7 -37.5 24.8 -12.8 31.9 573 575 A K H X S+ 0 0 100 -4,-2.3 4,-2.6 1,-0.2 -1,-0.2 0.936 105.8 51.4 -57.3 -48.3 27.0 -15.2 33.8 574 576 A L H X S+ 0 0 50 -4,-1.4 4,-1.7 1,-0.2 -2,-0.2 0.913 110.2 49.6 -56.7 -44.8 29.1 -12.3 35.1 575 577 A L H <>S+ 0 0 0 -4,-1.8 5,-2.0 2,-0.2 4,-0.4 0.931 111.6 46.5 -60.4 -50.7 25.9 -10.6 36.3 576 578 A E H ><5S+ 0 0 22 -4,-2.5 3,-1.4 1,-0.2 -1,-0.2 0.894 110.5 54.6 -59.2 -41.4 24.5 -13.7 38.1 577 579 A N H 3<5S+ 0 0 113 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.871 105.4 53.2 -58.7 -37.7 27.9 -14.2 39.7 578 580 A A T 3<5S- 0 0 46 -4,-1.7 -1,-0.3 -5,-0.2 -2,-0.2 0.479 126.4 -98.9 -82.7 -3.5 27.9 -10.7 41.0 579 581 A G T < 5S+ 0 0 51 -3,-1.4 2,-0.4 -4,-0.4 -3,-0.2 0.336 70.4 149.0 105.3 -5.9 24.5 -11.2 42.7 580 582 A I < - 0 0 2 -5,-2.0 -1,-0.3 -6,-0.2 -44,-0.1 -0.488 22.6-174.9 -62.7 120.0 22.2 -9.6 40.1 581 583 A A + 0 0 16 -46,-0.4 43,-2.7 -2,-0.4 2,-0.4 0.663 64.1 48.0 -98.7 -20.6 19.0 -11.7 40.4 582 584 A I E -no 536 624G 1 -47,-0.7 -45,-1.9 41,-0.2 2,-0.4 -0.990 64.5-175.4-124.3 129.8 16.9 -10.2 37.6 583 585 A I E -no 537 625G 0 41,-2.5 43,-2.6 -2,-0.4 2,-0.6 -0.983 9.4-155.7-130.8 125.9 18.3 -9.8 34.1 584 586 A Q E -no 538 626G 2 -47,-3.6 -45,-3.1 -2,-0.4 2,-0.7 -0.878 0.4-161.3-109.3 120.9 16.4 -8.2 31.2 585 587 A V E -no 539 627G 0 41,-3.5 43,-0.8 -2,-0.6 2,-0.3 -0.866 16.1-149.7-102.1 109.9 17.3 -8.9 27.6 586 588 A D E +no 540 628G 11 -47,-4.1 -45,-3.4 -2,-0.7 2,-0.3 -0.601 21.0 174.9 -86.0 133.4 16.0 -6.2 25.2 587 589 A E + 0 0 5 41,-2.7 3,-0.3 -2,-0.3 -47,-0.1 -0.713 17.0 150.7-134.8 85.0 14.9 -7.0 21.6 588 590 A A S S+ 0 0 39 -2,-0.3 4,-0.3 1,-0.2 3,-0.1 0.427 70.7 57.2 -95.3 0.0 13.4 -3.8 20.0 589 591 A A S > S+ 0 0 1 2,-0.1 4,-2.4 1,-0.1 5,-0.2 0.395 70.2 102.9-110.1 0.7 14.5 -4.7 16.5 590 592 A L T 4 S+ 0 0 11 -3,-0.3 4,-0.3 1,-0.2 -1,-0.1 0.878 87.6 44.2 -53.3 -41.9 12.7 -8.0 16.1 591 593 A R T >4 S+ 0 0 60 1,-0.2 3,-1.8 2,-0.2 -1,-0.2 0.966 113.8 48.8 -64.9 -53.5 10.0 -6.5 14.1 592 594 A E T 34 S+ 0 0 49 -4,-0.3 -2,-0.2 1,-0.3 -1,-0.2 0.753 110.4 52.1 -60.4 -27.2 12.3 -4.4 11.9 593 595 A G T 3< S+ 0 0 18 -4,-2.4 -1,-0.3 2,-0.1 -2,-0.2 0.463 81.4 119.2 -89.4 -2.1 14.5 -7.4 11.2 594 596 A L S < S- 0 0 33 -3,-1.8 7,-0.1 -4,-0.3 4,-0.1 -0.481 73.2-109.5 -67.7 127.2 11.6 -9.5 10.1 595 597 A P - 0 0 21 0, 0.0 6,-0.1 0, 0.0 5,-0.1 -0.241 19.3-123.9 -59.0 144.0 12.0 -10.6 6.4 596 598 A L S S+ 0 0 35 -359,-0.2 2,-0.3 4,-0.1 -390,-0.2 0.938 93.0 72.0 -53.2 -54.4 9.7 -9.0 3.9 597 599 A R S >> S- 0 0 17 1,-0.2 3,-2.3 -392,-0.1 4,-0.7 -0.492 74.6-144.7 -72.2 126.4 8.3 -12.3 2.6 598 600 A K H >> S+ 0 0 80 -2,-0.3 3,-0.9 1,-0.3 4,-0.6 0.841 99.8 67.4 -52.7 -33.3 5.9 -14.1 4.9 599 601 A S H 34 S+ 0 0 100 1,-0.2 -1,-0.3 2,-0.1 4,-0.1 0.535 104.5 40.6 -69.6 -6.4 7.5 -17.3 3.6 600 602 A K H <> S+ 0 0 76 -3,-2.3 4,-1.5 -5,-0.1 -1,-0.2 0.483 90.1 86.7-119.6 -5.9 10.9 -16.5 5.2 601 603 A Q H S+ 0 0 48 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.890 113.2 48.5 -66.3 -38.8 13.2 -19.4 9.6 604 606 A Y H X S+ 0 0 8 -4,-1.5 4,-2.5 2,-0.2 -2,-0.2 0.955 111.3 48.8 -62.8 -50.4 14.2 -16.0 10.8 605 607 A L H X S+ 0 0 15 -4,-3.1 4,-2.5 1,-0.2 -2,-0.2 0.838 109.8 53.3 -60.8 -32.8 12.2 -16.4 14.0 606 608 A D H X S+ 0 0 102 -4,-2.2 4,-2.3 2,-0.2 -1,-0.2 0.927 109.0 47.4 -68.6 -44.9 13.7 -19.8 14.6 607 609 A D H X S+ 0 0 33 -4,-2.1 4,-2.1 1,-0.2 -2,-0.2 0.902 113.4 51.2 -58.0 -40.7 17.2 -18.4 14.3 608 610 A A H X S+ 0 0 6 -4,-2.5 4,-1.7 1,-0.2 -2,-0.2 0.907 110.7 46.0 -65.1 -44.8 16.1 -15.7 16.7 609 611 A V H X S+ 0 0 17 -4,-2.5 4,-1.9 2,-0.2 -1,-0.2 0.873 111.7 51.2 -68.9 -38.6 14.7 -18.1 19.3 610 612 A H H X S+ 0 0 79 -4,-2.3 4,-2.4 2,-0.2 -2,-0.2 0.947 110.2 48.1 -65.1 -48.0 17.6 -20.4 19.2 611 613 A A H X S+ 0 0 0 -4,-2.1 4,-2.0 1,-0.2 -1,-0.2 0.873 110.0 53.4 -60.6 -36.7 20.2 -17.6 19.8 612 614 A F H X S+ 0 0 3 -4,-1.7 4,-1.9 2,-0.2 -1,-0.2 0.876 108.3 50.3 -64.6 -37.6 18.0 -16.3 22.6 613 615 A H H X S+ 0 0 41 -4,-1.9 4,-1.4 2,-0.2 -2,-0.2 0.866 107.9 52.7 -66.2 -38.7 18.1 -19.8 24.1 614 616 A I H < S+ 0 0 3 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.899 112.9 46.5 -60.9 -38.3 21.9 -19.7 23.8 615 617 A A H < S+ 0 0 1 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.865 125.1 25.3 -71.6 -36.9 21.9 -16.4 25.6 616 618 A T H >< S+ 0 0 4 -4,-1.9 3,-0.5 1,-0.1 -1,-0.2 0.281 95.0 84.4-119.9 7.3 19.6 -17.3 28.5 617 619 A S T 3< S+ 0 0 5 -4,-1.4 -223,-0.2 -225,-0.4 -1,-0.1 0.446 80.0 66.3 -95.8 2.0 19.6 -21.0 29.2 618 620 A S T 3 S+ 0 0 53 -4,-0.2 -1,-0.2 -3,-0.2 2,-0.2 0.260 76.9 107.9-107.0 11.4 22.7 -21.2 31.4 619 621 A V S < S- 0 0 7 -3,-0.5 -46,-0.1 1,-0.1 6,-0.0 -0.500 78.0 -97.3 -83.8 156.5 21.3 -19.2 34.3 620 622 A K > - 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