==== 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 OXIDOREDUCTASE 22-MAY-02 1LUA . COMPND 2 MOLECULE: METHYLENE TETRAHYDROMETHANOPTERIN DEHYDROGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: METHYLOBACTERIUM EXTORQUENS; . AUTHOR U.ERMLER,C.H.HAGEMEIER,A.ROTH,U.DEMMER,W.GRABARSE,E.WARKENTI . 861 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 34078.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 635 73.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 141 16.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 24 2.8 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 . 6 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 . 49 5.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 93 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 287 33.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 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 0 1 0 3 0 6 0 3 3 0 3 6 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 3 3 15 3 3 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 . 3 0 0 3 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 . 0 0 0 3 0 3 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 2 A S 0 0 93 0, 0.0 2,-0.2 0, 0.0 311,-0.1 0.000 360.0 360.0 360.0 149.1 9.2 23.2 71.9 2 3 A K - 0 0 109 1,-0.1 2,-0.8 309,-0.0 25,-0.1 -0.502 360.0-111.8 -72.7 144.1 10.3 26.3 69.9 3 4 A K - 0 0 68 23,-0.2 25,-2.2 -2,-0.2 26,-1.9 -0.710 38.3-167.2 -81.5 110.9 12.7 25.6 67.0 4 5 A L E -ab 29 60A 1 55,-3.0 57,-2.2 -2,-0.8 2,-0.5 -0.909 7.4-165.6-107.4 121.0 16.0 27.1 68.1 5 6 A L E -ab 30 61A 4 24,-2.9 26,-2.5 -2,-0.5 2,-0.6 -0.901 6.6-155.5-104.7 126.3 18.8 27.5 65.5 6 7 A F E -ab 31 62A 0 55,-2.8 57,-2.6 -2,-0.5 2,-0.6 -0.926 10.1-155.6-104.1 118.0 22.4 28.3 66.8 7 8 A Q E -ab 32 63A 4 24,-2.1 26,-2.9 -2,-0.6 2,-0.6 -0.848 7.8-169.9 -97.6 114.1 24.5 30.1 64.1 8 9 A F E -ab 33 64A 1 55,-2.8 57,-2.3 -2,-0.6 2,-0.4 -0.927 10.1-176.4-107.9 110.3 28.3 29.7 64.5 9 10 A D E - b 0 65A 0 24,-2.7 27,-2.0 -2,-0.6 57,-0.2 -0.898 24.4-150.3-111.9 135.6 30.1 32.0 62.1 10 11 A T S S+ 0 0 27 55,-2.0 56,-0.2 -2,-0.4 -1,-0.1 0.596 76.0 82.9 -79.4 -12.3 33.9 32.1 61.8 11 12 A D S S- 0 0 78 2,-0.2 24,-3.1 54,-0.1 25,-0.3 -0.324 102.6 -92.2 -83.7 176.1 33.9 35.8 60.9 12 13 A A S S+ 0 0 67 22,-0.2 22,-0.2 23,-0.1 -1,-0.1 0.812 109.2 15.5 -58.7 -34.2 33.9 38.6 63.5 13 14 A T S S- 0 0 50 21,-0.1 -2,-0.2 20,-0.1 2,-0.1 -0.974 95.7 -88.2-139.1 152.7 30.0 38.9 63.4 14 15 A P - 0 0 21 0, 0.0 2,-0.1 0, 0.0 20,-0.1 -0.356 48.1 -99.5 -66.9 140.8 27.3 36.5 62.1 15 16 A S > - 0 0 33 1,-0.1 4,-1.1 -2,-0.1 605,-0.1 -0.318 20.4-151.1 -59.5 125.8 26.1 36.9 58.4 16 17 A V H > S+ 0 0 3 1,-0.2 4,-2.0 2,-0.2 3,-0.3 0.884 96.8 58.7 -62.9 -40.7 22.9 38.9 58.0 17 18 A F H > S+ 0 0 50 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.922 104.5 50.2 -56.1 -46.1 22.1 36.9 54.8 18 19 A D H > S+ 0 0 12 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.811 107.0 55.5 -66.5 -28.2 22.1 33.6 56.8 19 20 A V H X S+ 0 0 2 -4,-1.1 4,-2.1 -3,-0.3 -1,-0.2 0.951 108.3 46.0 -68.4 -49.7 19.8 35.0 59.5 20 21 A V H X S+ 0 0 0 -4,-2.0 4,-2.4 1,-0.2 5,-0.2 0.958 115.4 45.8 -59.0 -51.0 17.0 36.0 57.1 21 22 A V H X S+ 0 0 1 -4,-2.0 4,-1.2 1,-0.2 -1,-0.2 0.855 109.5 56.5 -62.2 -35.5 17.1 32.7 55.2 22 23 A G H <>S+ 0 0 0 -4,-1.7 5,-1.9 -5,-0.2 -1,-0.2 0.920 110.0 44.0 -61.0 -46.0 17.2 30.8 58.5 23 24 A Y H ><5S+ 0 0 17 -4,-2.1 3,-1.6 1,-0.2 -2,-0.2 0.898 112.0 52.0 -66.6 -40.1 14.0 32.4 59.7 24 25 A D H 3<5S+ 0 0 42 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.729 104.8 59.7 -69.6 -18.2 12.3 32.0 56.3 25 26 A G T 3<5S- 0 0 7 -4,-1.2 -1,-0.3 -5,-0.2 -2,-0.2 0.470 130.9 -88.5 -85.4 -5.6 13.2 28.3 56.5 26 27 A G T < 5S+ 0 0 23 -3,-1.6 -3,-0.2 1,-0.3 -23,-0.2 0.494 72.5 147.7 117.6 -1.9 11.3 27.8 59.7 27 28 A A < - 0 0 1 -5,-1.9 -1,-0.3 1,-0.2 -23,-0.2 -0.446 33.2-158.2 -66.0 139.6 13.5 28.7 62.7 28 29 A D S S+ 0 0 38 -25,-2.2 2,-0.3 1,-0.3 -24,-0.2 0.797 80.5 9.1 -85.7 -33.8 11.5 30.2 65.6 29 30 A H E -a 4 0A 15 -26,-1.9 -24,-2.9 -7,-0.1 2,-0.5 -0.996 64.4-159.2-145.7 141.3 14.6 31.8 67.0 30 31 A I E -a 5 0A 21 -2,-0.3 2,-0.6 -26,-0.2 -24,-0.2 -0.983 5.2-170.3-123.3 124.5 18.2 32.2 65.8 31 32 A T E -a 6 0A 26 -26,-2.5 -24,-2.1 -2,-0.5 2,-0.3 -0.960 16.5-159.5-114.2 118.6 21.0 32.9 68.3 32 33 A G E -a 7 0A 38 -2,-0.6 2,-0.4 -26,-0.2 -24,-0.2 -0.761 13.5-170.3-109.7 146.4 24.3 33.8 66.5 33 34 A Y E -a 8 0A 9 -26,-2.9 -24,-2.7 -2,-0.3 3,-0.3 -0.979 6.6-159.1-128.0 138.6 27.9 33.8 67.5 34 35 A G S S+ 0 0 12 -2,-0.4 -22,-0.2 -22,-0.2 -24,-0.2 -0.511 71.4 39.0-104.5-179.6 31.0 35.3 65.7 35 36 A N S S+ 0 0 105 -24,-3.1 2,-0.3 1,-0.2 -25,-0.2 0.733 75.9 171.4 51.0 29.8 34.7 34.4 66.1 36 37 A V + 0 0 4 -27,-2.0 -1,-0.2 -25,-0.3 39,-0.1 -0.506 4.9 176.7 -74.7 132.6 33.9 30.7 66.4 37 38 A T > - 0 0 56 -2,-0.3 4,-1.8 38,-0.1 3,-0.1 -0.827 46.8-102.2-129.5 167.1 36.9 28.4 66.4 38 39 A P T 4 S+ 0 0 52 0, 0.0 4,-0.4 0, 0.0 -1,-0.1 0.837 121.7 51.3 -60.1 -28.8 37.5 24.6 66.8 39 40 A D T 4 S+ 0 0 159 1,-0.2 4,-0.2 2,-0.1 3,-0.2 0.859 115.7 36.1 -79.5 -33.1 38.7 25.3 70.3 40 41 A N T > S+ 0 0 56 1,-0.1 4,-0.7 -3,-0.1 3,-0.3 0.595 98.8 76.7 -97.1 -7.1 35.7 27.4 71.6 41 42 A V H X S+ 0 0 0 -4,-1.8 4,-2.4 1,-0.2 5,-0.2 0.796 79.3 71.9 -74.9 -24.1 32.8 25.6 69.8 42 43 A G H > S+ 0 0 8 -4,-0.4 4,-2.3 1,-0.2 -1,-0.2 0.912 96.3 49.6 -57.2 -43.3 32.7 22.6 72.1 43 44 A A H > S+ 0 0 68 -3,-0.3 4,-1.2 -4,-0.2 -1,-0.2 0.885 110.7 51.4 -63.8 -35.5 31.2 24.5 75.0 44 45 A Y H X S+ 0 0 21 -4,-0.7 4,-0.5 1,-0.2 3,-0.3 0.914 109.0 50.6 -67.9 -41.7 28.6 25.9 72.7 45 46 A V H >X S+ 0 0 0 -4,-2.4 3,-1.7 1,-0.2 4,-1.3 0.893 102.4 60.3 -62.9 -39.6 27.7 22.4 71.5 46 47 A D H 3X S+ 0 0 41 -4,-2.3 4,-1.5 1,-0.3 3,-0.4 0.883 99.2 58.7 -54.7 -37.7 27.3 21.1 75.0 47 48 A G H 3< S+ 0 0 3 -4,-1.2 -1,-0.3 -3,-0.3 -2,-0.2 0.713 106.9 47.5 -65.7 -19.9 24.6 23.7 75.5 48 49 A T H << S+ 0 0 1 -3,-1.7 -1,-0.2 -4,-0.5 -2,-0.2 0.687 114.8 43.2 -93.4 -21.4 22.6 22.2 72.7 49 50 A I H < S+ 0 0 2 -4,-1.3 -2,-0.2 -3,-0.4 -3,-0.1 0.568 113.8 44.6-102.0 -10.9 22.9 18.5 73.7 50 51 A Y S < S+ 0 0 96 -4,-1.5 -1,-0.1 -5,-0.2 -3,-0.1 0.317 101.1 66.7-114.4 11.8 22.3 18.6 77.5 51 52 A T S S+ 0 0 0 1,-0.1 2,-0.3 -4,-0.1 -2,-0.1 0.625 102.7 31.0-105.0 -17.0 19.3 21.0 77.6 52 53 A R - 0 0 12 -4,-0.2 2,-0.3 2,-0.0 -1,-0.1 -0.964 66.7-152.3-140.3 156.1 16.5 18.9 75.9 53 54 A G > - 0 0 33 -2,-0.3 3,-2.1 -3,-0.1 4,-0.4 -0.872 49.0 -14.9-131.4 164.6 15.7 15.2 75.5 54 55 A G G > S- 0 0 56 -2,-0.3 3,-1.0 1,-0.3 4,-0.5 -0.168 129.5 -4.5 51.3-132.6 14.0 12.7 73.3 55 56 A K G 3 S+ 0 0 165 1,-0.3 3,-0.5 2,-0.2 -1,-0.3 0.673 129.0 69.9 -66.6 -16.7 11.8 14.3 70.6 56 57 A E G X S+ 0 0 83 -3,-2.1 3,-2.4 1,-0.2 -1,-0.3 0.879 86.1 68.8 -65.4 -39.2 12.5 17.7 72.2 57 58 A K G X S+ 0 0 33 -3,-1.0 3,-1.9 -4,-0.4 -1,-0.2 0.830 87.0 64.1 -50.9 -38.0 16.1 17.4 70.9 58 59 A Q G 3 S+ 0 0 40 -3,-0.5 211,-0.3 -4,-0.5 -1,-0.3 0.614 88.8 70.3 -67.5 -7.2 15.1 17.8 67.3 59 60 A S G < S+ 0 0 18 -3,-2.4 -55,-3.0 -4,-0.2 2,-0.4 0.386 91.8 66.4 -89.2 5.5 13.9 21.3 68.0 60 61 A T E < +b 4 0A 0 -3,-1.9 30,-0.6 -57,-0.2 2,-0.3 -0.973 66.1 167.6-121.3 139.5 17.4 22.6 68.5 61 62 A A E -bc 5 90A 0 -57,-2.2 -55,-2.8 -2,-0.4 2,-0.4 -0.976 26.3-129.2-149.4 164.3 19.9 22.6 65.5 62 63 A I E -bc 6 91A 0 28,-2.4 30,-1.6 -2,-0.3 2,-0.4 -0.934 13.6-171.5-121.8 137.1 23.3 24.0 64.5 63 64 A F E -bc 7 92A 4 -57,-2.6 -55,-2.8 -2,-0.4 2,-0.5 -0.997 8.9-158.5-126.8 128.7 24.3 26.0 61.4 64 65 A V E +bc 8 93A 0 28,-2.8 30,-2.4 -2,-0.4 2,-0.2 -0.936 26.8 145.2-111.1 130.1 28.0 26.8 60.6 65 66 A G E +b 9 0A 0 -57,-2.3 -55,-2.0 -2,-0.5 2,-0.2 -0.766 4.2 126.3-145.5-170.1 28.9 29.7 58.2 66 67 A G - 0 0 4 -57,-0.2 30,-0.2 28,-0.2 31,-0.1 -0.679 65.1 -76.8 133.6 172.8 31.4 32.5 57.4 67 68 A G S S+ 0 0 43 -2,-0.2 2,-0.6 28,-0.1 -1,-0.1 0.597 107.6 65.7 -84.2 -15.0 33.5 33.7 54.5 68 69 A D > - 0 0 84 1,-0.1 4,-1.9 -3,-0.1 5,-0.2 -0.946 62.9-162.3-112.7 113.9 36.3 31.1 54.6 69 70 A M H > S+ 0 0 20 -2,-0.6 4,-2.9 1,-0.2 5,-0.2 0.903 89.5 54.4 -59.0 -48.2 35.2 27.5 53.8 70 71 A A H > S+ 0 0 47 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.885 109.5 49.4 -55.4 -40.0 38.3 25.8 55.2 71 72 A A H > S+ 0 0 17 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.913 111.1 48.4 -66.6 -42.9 37.7 27.6 58.5 72 73 A G H X S+ 0 0 0 -4,-1.9 4,-3.2 1,-0.2 -2,-0.2 0.897 108.5 55.1 -63.7 -37.6 34.0 26.6 58.5 73 74 A E H X S+ 0 0 50 -4,-2.9 4,-2.3 1,-0.2 -1,-0.2 0.898 106.2 51.0 -63.9 -38.7 35.1 23.0 57.8 74 75 A R H X S+ 0 0 141 -4,-1.8 4,-1.6 -5,-0.2 -1,-0.2 0.887 113.5 44.7 -66.6 -35.8 37.4 23.0 60.8 75 76 A V H X S+ 0 0 2 -4,-1.8 4,-1.9 2,-0.2 -2,-0.2 0.929 111.1 53.6 -72.9 -42.1 34.6 24.2 63.0 76 77 A F H X S+ 0 0 0 -4,-3.2 4,-2.2 1,-0.2 -2,-0.2 0.909 109.4 48.6 -58.4 -42.2 32.1 21.8 61.5 77 78 A E H X S+ 0 0 74 -4,-2.3 4,-2.0 1,-0.2 -1,-0.2 0.898 109.6 51.8 -65.8 -38.7 34.4 18.8 62.2 78 79 A A H X S+ 0 0 19 -4,-1.6 4,-0.9 2,-0.2 -1,-0.2 0.807 108.1 53.4 -67.5 -29.7 34.9 20.0 65.8 79 80 A V H >X S+ 0 0 0 -4,-1.9 4,-1.0 2,-0.2 3,-1.0 0.963 109.9 45.6 -67.3 -51.8 31.1 20.2 66.2 80 81 A K H 3< S+ 0 0 63 -4,-2.2 3,-0.4 1,-0.3 -2,-0.2 0.841 109.2 57.5 -61.7 -32.7 30.6 16.6 65.1 81 82 A K H 3< S+ 0 0 163 -4,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.768 100.4 57.4 -69.2 -24.4 33.5 15.5 67.3 82 83 A R H << S+ 0 0 108 -3,-1.0 -1,-0.2 -4,-0.9 -2,-0.2 0.774 90.0 87.9 -78.0 -26.8 31.7 16.9 70.4 83 84 A F < + 0 0 17 -4,-1.0 2,-0.3 -3,-0.4 5,-0.2 -0.310 56.4 175.5 -67.1 155.3 28.6 14.7 69.8 84 85 A F B > -E 87 0B 98 3,-1.5 3,-2.1 1,-0.1 -3,-0.0 -0.915 47.9 -28.9-164.0 137.1 28.6 11.3 71.4 85 86 A G T 3 S- 0 0 51 -2,-0.3 -1,-0.1 1,-0.3 -2,-0.0 -0.253 125.8 -19.3 56.4-137.2 26.1 8.5 71.7 86 87 A P T 3 S+ 0 0 84 0, 0.0 2,-1.4 0, 0.0 -1,-0.3 0.523 113.1 101.4 -79.6 -5.1 22.6 9.8 71.7 87 88 A F B < +E 84 0B 79 -3,-2.1 -3,-1.5 -34,-0.0 2,-0.3 -0.647 59.2 99.2 -85.7 87.0 23.7 13.3 72.7 88 89 A R - 0 0 72 -2,-1.4 2,-0.3 -5,-0.2 -8,-0.0 -0.968 48.4-156.5-158.0 166.7 23.6 15.2 69.3 89 90 A V - 0 0 2 -2,-0.3 181,-0.2 183,-0.1 -28,-0.2 -0.906 41.8 -79.9-141.5 167.9 21.4 17.5 67.2 90 91 A S E -c 61 0A 0 -30,-0.6 -28,-2.4 179,-0.4 2,-0.3 -0.409 48.9-171.3 -71.5 151.1 21.2 18.2 63.5 91 92 A C E -cd 62 273A 0 181,-2.1 183,-2.5 -30,-0.2 2,-0.3 -0.970 10.3-164.7-141.7 157.0 23.9 20.4 61.9 92 93 A M E -cd 63 274A 0 -30,-1.6 -28,-2.8 -2,-0.3 2,-0.4 -0.987 7.7-153.4-143.1 147.5 24.6 22.1 58.6 93 94 A L E +c 64 0A 0 181,-2.4 -28,-0.2 -2,-0.3 6,-0.1 -0.993 30.0 145.5-121.8 127.3 27.6 23.7 56.9 94 95 A D > - 0 0 0 -30,-2.4 3,-3.0 -2,-0.4 -28,-0.2 -0.071 22.5-172.4-156.2 46.5 27.2 26.4 54.2 95 96 A S G > S- 0 0 1 1,-0.3 3,-1.8 -30,-0.2 4,-0.2 -0.203 81.3 -11.1 -45.7 120.1 29.9 29.0 54.5 96 97 A N G 3 S- 0 0 122 1,-0.3 -1,-0.3 -30,-0.2 -29,-0.1 0.672 118.3 -76.8 58.8 18.3 29.1 31.9 52.1 97 98 A G G <> S+ 0 0 3 -3,-3.0 4,-2.1 -31,-0.1 -1,-0.3 0.692 94.5 136.3 69.7 20.3 26.4 29.8 50.6 98 99 A S H <> + 0 0 2 -3,-1.8 4,-2.2 2,-0.2 5,-0.2 0.855 68.2 47.6 -70.9 -34.8 28.9 27.7 48.6 99 100 A N H > S+ 0 0 1 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.933 116.5 43.5 -71.5 -46.5 27.3 24.3 49.3 100 101 A T H > S+ 0 0 0 2,-0.2 4,-1.7 1,-0.2 -2,-0.2 0.851 116.6 46.7 -68.4 -33.1 23.8 25.4 48.4 101 102 A T H X S+ 0 0 30 -4,-2.1 4,-2.5 2,-0.2 5,-0.2 0.953 115.2 44.9 -73.1 -49.4 24.9 27.3 45.3 102 103 A A H X S+ 0 0 0 -4,-2.2 4,-2.4 -5,-0.2 5,-0.3 0.907 114.3 50.2 -61.4 -39.2 27.1 24.5 44.0 103 104 A A H X S+ 0 0 0 -4,-2.4 4,-2.0 -5,-0.2 -1,-0.2 0.898 111.2 47.7 -66.2 -39.9 24.4 21.9 44.7 104 105 A A H X S+ 0 0 0 -4,-1.7 4,-2.1 -5,-0.2 -2,-0.2 0.944 113.6 48.4 -66.7 -44.9 21.6 24.0 43.0 105 106 A G H X S+ 0 0 0 -4,-2.5 4,-1.8 1,-0.2 -2,-0.2 0.911 114.3 43.1 -60.8 -48.5 23.8 24.6 39.9 106 107 A V H X S+ 0 0 0 -4,-2.4 4,-2.7 -5,-0.2 5,-0.2 0.889 112.8 53.3 -68.1 -36.5 24.9 21.0 39.4 107 108 A A H X S+ 0 0 2 -4,-2.0 4,-1.9 -5,-0.3 -2,-0.2 0.889 109.1 49.0 -65.5 -38.5 21.4 19.6 40.1 108 109 A L H X S+ 0 0 7 -4,-2.1 4,-2.6 2,-0.2 -1,-0.2 0.914 113.8 46.0 -67.4 -40.9 19.9 21.9 37.4 109 110 A V H X S+ 0 0 1 -4,-1.8 4,-1.7 2,-0.2 6,-0.2 0.930 112.6 49.2 -68.5 -45.2 22.5 20.9 34.8 110 111 A V H <>S+ 0 0 1 -4,-2.7 5,-2.1 2,-0.2 6,-0.2 0.877 113.1 48.2 -62.7 -36.9 22.3 17.2 35.5 111 112 A K H ><5S+ 0 0 128 -4,-1.9 3,-2.1 -5,-0.2 -2,-0.2 0.967 112.5 47.2 -67.2 -50.1 18.5 17.3 35.3 112 113 A A H 3<5S+ 0 0 22 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.752 104.7 63.4 -61.7 -24.0 18.6 19.3 32.0 113 114 A A T 3<5S- 0 0 21 -4,-1.7 -1,-0.3 -5,-0.2 3,-0.2 0.532 128.2 -95.8 -78.6 -5.7 21.2 16.8 30.8 114 115 A G T < 5S- 0 0 74 -3,-2.1 -3,-0.2 -4,-0.2 -2,-0.1 0.257 71.5 -61.5 109.9 -11.9 18.5 14.0 31.0 115 116 A G S + 0 0 1 25,-0.5 3,-1.7 -2,-0.3 73,-0.1 0.155 36.9 145.6-136.0 11.2 26.4 13.0 33.0 118 119 A K T 3 S+ 0 0 158 1,-0.3 26,-0.2 24,-0.1 25,-0.2 -0.180 71.5 8.9 -56.2 142.1 28.5 9.9 33.5 119 120 A G T 3 S+ 0 0 49 24,-1.6 -1,-0.3 1,-0.2 2,-0.1 0.284 102.3 120.0 71.9 -14.2 31.4 9.4 31.2 120 121 A K < - 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0 0 55 -2,-0.2 4,-1.8 38,-0.1 34,-0.0 -0.816 43.9-100.1-129.6 171.8 30.8 44.2 84.3 326 39 B P T 4 S+ 0 0 54 0, 0.0 4,-0.4 0, 0.0 -2,-0.0 0.785 122.3 49.8 -64.2 -23.4 29.5 46.1 87.3 327 40 B D T 4 S+ 0 0 153 1,-0.1 4,-0.3 2,-0.1 3,-0.2 0.866 114.4 38.1 -83.9 -36.7 30.3 49.3 85.5 328 41 B N T > S+ 0 0 58 1,-0.2 4,-0.8 2,-0.1 3,-0.4 0.678 100.1 73.7 -90.7 -12.7 28.7 48.7 82.1 329 42 B V H X S+ 0 0 0 -4,-1.8 4,-2.8 1,-0.2 5,-0.2 0.784 81.5 72.2 -70.0 -28.1 25.5 46.9 83.3 330 43 B G H > S+ 0 0 6 -4,-0.4 4,-2.0 1,-0.2 -1,-0.2 0.915 97.1 48.1 -54.2 -45.8 23.9 50.0 84.7 331 44 B A H > S+ 0 0 67 -3,-0.4 4,-1.2 -4,-0.3 -1,-0.2 0.884 110.8 52.1 -64.7 -35.1 23.2 51.4 81.2 332 45 B Y H >X S+ 0 0 23 -4,-0.8 4,-0.7 1,-0.2 3,-0.5 0.938 107.8 52.0 -66.2 -42.9 21.7 48.0 80.1 333 46 B V H >X S+ 0 0 0 -4,-2.8 4,-1.6 1,-0.2 3,-1.5 0.895 101.5 60.2 -62.3 -37.1 19.4 48.0 83.2 334 47 B D H 3X S+ 0 0 40 -4,-2.0 4,-1.7 1,-0.3 -1,-0.2 0.876 98.9 59.0 -56.1 -38.9 18.1 51.5 82.3 335 48 B G H << S+ 0 0 3 -4,-1.2 -1,-0.3 -3,-0.5 -2,-0.2 0.760 107.7 46.0 -63.4 -22.6 16.9 50.1 79.0 336 49 B T H << S+ 0 0 1 -3,-1.5 -1,-0.2 -4,-0.7 -2,-0.2 0.767 115.9 43.2 -90.7 -24.8 14.7 47.5 80.9 337 50 B I H < S+ 0 0 1 -4,-1.6 -2,-0.2 1,-0.1 39,-0.1 0.634 113.8 44.6 -97.8 -13.2 13.2 49.9 83.4 338 51 B Y S < S+ 0 0 113 -4,-1.7 -1,-0.1 -5,-0.2 -3,-0.1 0.276 100.0 67.0-114.3 14.4 12.3 53.0 81.4 339 52 B T S S+ 0 0 0 -4,-0.2 2,-0.3 -3,-0.2 -1,-0.1 0.552 101.1 34.1-110.4 -10.5 10.7 51.4 78.3 340 53 B R - 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