==== 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 07-AUG-09 2WPN . COMPND 2 MOLECULE: PERIPLASMIC [NIFESE] HYDROGENASE, SMALL SUBUNIT; . SOURCE 2 ORGANISM_SCIENTIFIC: DESULFOVIBRIO VULGARIS; . AUTHOR M.C.MARQUES,R.COELHO,A.L.DELACEY,I.A.C.PEREIRA,P.M.MATIAS . 758 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 25554.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 529 69.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 32 4.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 87 11.5 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 . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 7 0.9 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 . 36 4.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 95 12.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 231 30.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 18 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 6 3 2 3 2 1 1 1 0 0 1 0 1 0 0 0 1 0 0 0 0 2 0 0 1 1 0 RESIDUES PER ALPHA HELIX . 4 0 1 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 PARALLEL BRIDGES PER LADDER . 11 3 2 2 0 1 1 1 1 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 2 3 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 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 7 A R 0 0 121 0, 0.0 34,-0.2 0, 0.0 33,-0.1 0.000 360.0 360.0 360.0 100.9 27.9 0.4 -4.0 2 8 A P - 0 0 45 0, 0.0 34,-2.2 0, 0.0 64,-0.1 -0.422 360.0-116.1 -56.9 137.4 26.6 -3.0 -2.9 3 9 A P E -a 36 0A 1 0, 0.0 64,-2.4 0, 0.0 2,-0.4 -0.438 22.5-154.5 -72.4 155.3 23.0 -2.8 -1.7 4 10 A V E -ab 37 67A 13 32,-2.3 34,-1.7 62,-0.2 35,-1.4 -0.993 1.4-160.3-128.1 134.2 22.0 -3.5 1.9 5 11 A F E -ab 39 68A 0 62,-2.2 64,-2.9 -2,-0.4 2,-0.7 -0.985 9.0-153.7-113.3 126.8 18.5 -4.7 2.8 6 12 A W E - b 0 69A 13 33,-3.2 2,-0.5 -2,-0.5 64,-0.2 -0.907 15.0-170.9-102.1 106.1 17.7 -4.2 6.5 7 13 A L E - b 0 70A 1 62,-3.3 64,-2.2 -2,-0.7 2,-0.5 -0.885 8.8-155.8-103.9 133.8 15.0 -6.7 7.6 8 14 A Q E + b 0 71A 9 -2,-0.5 64,-0.2 62,-0.2 62,-0.1 -0.924 20.0 164.2-106.1 123.5 13.3 -6.5 11.0 9 15 A G S S- 0 0 0 62,-3.0 2,-1.8 -2,-0.5 65,-0.2 0.381 75.2 -14.4 -98.6-123.1 11.9 -9.8 12.5 10 16 A Q B S+E 73 0B 0 63,-2.8 63,-1.2 73,-0.1 2,-0.2 -0.563 101.7 131.3 -79.3 70.5 11.0 -9.9 16.2 11 17 A G - 0 0 7 -2,-1.8 -3,-0.1 61,-0.3 102,-0.0 -0.676 60.6-138.1-116.1 178.0 13.0 -6.7 17.0 12 18 A C - 0 0 15 -2,-0.2 328,-3.4 327,-0.1 329,-0.4 0.172 48.1-111.4-121.2 8.7 12.2 -3.5 19.0 13 19 A T S > S+ 0 0 2 326,-0.2 4,-2.0 327,-0.1 3,-0.3 0.410 87.4 121.2 73.5 -0.3 13.9 -1.2 16.5 14 20 A G H > + 0 0 1 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.827 66.9 58.2 -64.4 -32.8 16.5 -0.5 19.2 15 21 A C H > S+ 0 0 14 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.863 108.8 46.0 -66.3 -34.1 19.3 -1.8 16.9 16 22 A S H > S+ 0 0 9 -3,-0.3 4,-1.6 2,-0.2 -2,-0.2 0.878 114.0 48.3 -70.5 -37.2 18.3 0.9 14.3 17 23 A V H X S+ 0 0 3 -4,-2.0 4,-0.7 2,-0.2 -2,-0.2 0.896 108.5 53.1 -70.5 -40.3 18.1 3.6 17.0 18 24 A T H >< S+ 0 0 0 -4,-2.5 3,-1.1 1,-0.2 -1,-0.2 0.911 107.5 52.1 -60.8 -38.6 21.4 2.7 18.5 19 25 A L H >< S+ 0 0 30 -4,-1.3 3,-2.1 1,-0.3 -1,-0.2 0.900 102.1 59.6 -64.6 -38.5 23.0 3.1 15.0 20 26 A L H 3< S+ 0 0 54 -4,-1.6 -1,-0.3 1,-0.3 -2,-0.2 0.673 99.1 60.7 -64.2 -15.5 21.4 6.6 14.7 21 27 A N T << S+ 0 0 10 -3,-1.1 -1,-0.3 -4,-0.7 -2,-0.2 0.433 78.9 131.6 -87.2 1.8 23.4 7.5 17.8 22 28 A S < + 0 0 13 -3,-2.1 412,-0.1 1,-0.1 -3,-0.0 -0.275 34.1 179.0 -61.3 134.1 26.8 6.7 16.1 23 29 A V + 0 0 85 4,-0.0 -1,-0.1 411,-0.0 -3,-0.0 0.226 38.2 136.9-104.6 8.2 29.6 9.3 16.3 24 30 A H > - 0 0 39 1,-0.2 3,-1.8 2,-0.1 4,-0.3 -0.349 58.8-135.1 -54.9 125.2 31.9 7.0 14.3 25 31 A P T 3 S+ 0 0 125 0, 0.0 4,-0.3 0, 0.0 -1,-0.2 0.708 101.2 53.9 -59.0 -17.4 33.8 9.2 11.7 26 32 A S T 3> S+ 0 0 40 1,-0.1 4,-2.5 2,-0.1 5,-0.1 0.538 80.0 92.5 -90.9 -9.8 33.0 6.6 9.0 27 33 A I H <> S+ 0 0 36 -3,-1.8 4,-2.2 1,-0.2 5,-0.2 0.909 86.2 44.2 -64.2 -47.8 29.3 6.3 9.3 28 34 A A H > S+ 0 0 60 -4,-0.3 4,-2.5 1,-0.2 5,-0.3 0.917 115.3 50.7 -59.7 -43.8 28.1 8.9 6.7 29 35 A D H >>S+ 0 0 75 -4,-0.3 4,-2.7 2,-0.2 5,-1.9 0.892 107.5 54.2 -58.3 -41.3 30.7 7.6 4.2 30 36 A V H X>S+ 0 0 18 -4,-2.5 5,-2.7 3,-0.2 4,-0.7 0.983 117.0 35.9 -55.4 -55.3 29.5 4.0 4.8 31 37 A L H <5S+ 0 0 58 -4,-2.2 6,-0.4 1,-0.2 -2,-0.2 0.726 126.6 37.2 -75.8 -25.2 25.9 5.0 3.9 32 38 A L H <5S+ 0 0 102 -4,-2.5 -1,-0.2 -5,-0.2 -3,-0.2 0.766 135.1 10.2 -99.4 -27.6 26.6 7.5 1.2 33 39 A K H <5S+ 0 0 135 -4,-2.7 -3,-0.2 -5,-0.3 -2,-0.1 0.711 124.6 47.1-121.6 -35.0 29.6 6.1 -0.6 34 40 A V T <> - 0 0 8 -2,-0.4 4,-2.5 -35,-0.2 3,-0.9 -0.751 33.5-155.2-155.3 108.9 14.9 -0.2 5.6 41 47 A P T 34 S+ 0 0 15 0, 0.0 249,-3.2 0, 0.0 250,-0.4 0.749 89.5 56.2 -63.3 -26.3 11.2 0.0 6.7 42 48 A T T 34 S+ 0 0 12 247,-0.2 247,-0.0 248,-0.2 246,-0.0 0.832 125.5 14.5 -71.2 -33.1 11.8 2.6 9.5 43 49 A V T <4 S+ 0 0 22 -3,-0.9 -1,-0.1 247,-0.1 246,-0.0 0.606 91.8 110.2-122.4 -12.4 13.5 5.2 7.3 44 50 A M < - 0 0 5 -4,-2.5 359,-0.2 1,-0.1 -6,-0.1 -0.258 63.4-128.6 -75.5 154.8 13.0 4.6 3.6 45 51 A A S S+ 0 0 4 357,-2.8 362,-0.2 359,-0.1 358,-0.1 0.883 84.1 63.9 -67.7 -43.4 10.8 6.9 1.4 46 52 A W - 0 0 42 359,-0.5 2,-0.3 356,-0.3 360,-0.1 -0.194 67.7-154.6 -83.5 176.8 8.6 4.2 -0.3 47 53 A E >> - 0 0 7 241,-0.1 4,-1.2 242,-0.1 3,-0.8 -0.941 37.2 -8.3-148.2 161.0 6.2 1.8 1.3 48 54 A G H 3> S- 0 0 0 239,-3.4 4,-2.3 -2,-0.3 3,-0.5 -0.005 117.6 -7.8 56.4-143.9 4.3 -1.5 1.0 49 55 A E H 3> S+ 0 0 76 235,-0.4 4,-3.1 1,-0.2 -1,-0.2 0.833 133.7 60.8 -62.4 -28.8 4.4 -3.8 -2.0 50 56 A H H <> S+ 0 0 54 -3,-0.8 4,-2.0 2,-0.2 -1,-0.2 0.923 107.4 44.0 -60.1 -43.8 6.3 -1.0 -3.8 51 57 A A H X S+ 0 0 0 -4,-1.2 4,-2.4 -3,-0.5 -2,-0.2 0.892 115.6 48.2 -67.0 -42.9 9.1 -1.2 -1.3 52 58 A I H X S+ 0 0 2 -4,-2.3 4,-2.7 2,-0.2 -2,-0.2 0.945 110.6 50.4 -63.3 -49.2 9.1 -5.0 -1.4 53 59 A E H X S+ 0 0 128 -4,-3.1 4,-2.4 1,-0.2 -2,-0.2 0.886 110.5 51.3 -58.1 -40.9 9.1 -5.0 -5.2 54 60 A H H X S+ 0 0 29 -4,-2.0 4,-2.6 2,-0.2 5,-0.3 0.943 109.2 49.0 -61.5 -51.5 12.1 -2.6 -5.2 55 61 A M H X S+ 0 0 0 -4,-2.4 4,-2.6 1,-0.2 -2,-0.2 0.932 112.2 49.3 -49.9 -49.6 14.0 -4.8 -2.8 56 62 A R H X S+ 0 0 61 -4,-2.7 4,-1.7 2,-0.2 -2,-0.2 0.895 110.5 50.0 -61.5 -41.0 13.3 -7.8 -5.0 57 63 A K H X S+ 0 0 161 -4,-2.4 4,-2.4 2,-0.2 -1,-0.2 0.926 113.5 45.4 -63.1 -47.2 14.4 -6.0 -8.2 58 64 A V H X S+ 0 0 19 -4,-2.6 4,-2.6 1,-0.2 -2,-0.2 0.910 110.7 54.4 -61.8 -42.4 17.7 -4.9 -6.6 59 65 A A H < S+ 0 0 11 -4,-2.6 6,-0.2 -5,-0.3 -1,-0.2 0.858 110.4 46.7 -56.4 -39.4 18.3 -8.4 -5.1 60 66 A E H >< S+ 0 0 151 -4,-1.7 3,-1.6 2,-0.2 -2,-0.2 0.963 113.7 46.5 -70.7 -51.9 17.9 -9.9 -8.6 61 67 A K H 3< S+ 0 0 170 -4,-2.4 -2,-0.2 1,-0.3 -1,-0.2 0.845 124.2 35.4 -61.6 -31.4 20.2 -7.3 -10.2 62 68 A F T >X S+ 0 0 61 -4,-2.6 3,-2.2 -5,-0.2 4,-0.9 -0.057 81.0 162.5-112.7 30.7 22.7 -7.8 -7.4 63 69 A K T <4 S+ 0 0 130 -3,-1.6 43,-0.2 1,-0.3 -3,-0.1 -0.287 74.7 10.9 -49.2 128.6 22.3 -11.6 -6.7 64 70 A G T 34 S+ 0 0 36 41,-3.1 -1,-0.3 2,-0.1 42,-0.1 0.229 123.6 70.5 87.6 -13.6 25.3 -12.9 -4.7 65 71 A K T <4 S+ 0 0 132 -3,-2.2 -2,-0.2 -6,-0.2 2,-0.2 0.532 73.3 89.8-117.8 -9.5 26.5 -9.4 -4.0 66 72 A F E < - c 0 106A 0 -4,-0.9 41,-3.1 39,-0.6 42,-0.7 -0.513 63.9-131.9 -92.2 163.1 24.0 -7.7 -1.6 67 73 A F E -bc 4 108A 37 -64,-2.4 -62,-2.2 39,-0.2 2,-0.5 -0.906 9.3-147.6-115.6 140.6 24.2 -7.7 2.2 68 74 A L E -bc 5 109A 0 40,-1.8 42,-2.7 -2,-0.4 2,-0.6 -0.917 4.6-164.5-105.9 122.2 21.4 -8.5 4.6 69 75 A V E -bc 6 110A 13 -64,-2.9 -62,-3.3 -2,-0.5 2,-0.4 -0.965 13.7-166.7 -96.1 123.9 21.2 -6.8 7.9 70 76 A I E -bc 7 111A 0 40,-2.4 42,-2.6 -2,-0.6 2,-0.4 -0.968 7.8-175.9-110.7 131.1 18.7 -8.8 10.2 71 77 A E E +bc 8 112A 2 -64,-2.2 -62,-3.0 -2,-0.4 -60,-0.2 -0.993 54.9 20.3-124.3 125.7 17.4 -7.2 13.4 72 78 A G S S- 0 0 2 40,-0.6 -61,-0.3 -2,-0.4 62,-0.1 -0.051 89.7 -74.0 97.5 157.8 15.2 -9.4 15.7 73 79 A S B -E 10 0B 0 -63,-1.2 -63,-2.8 46,-0.2 60,-0.2 -0.330 40.6-117.2 -80.8 167.8 14.7 -13.1 16.0 74 80 A V E -F 132 0C 0 58,-2.6 58,-1.6 41,-0.2 2,-0.5 -0.941 22.1-146.9-111.0 114.4 12.8 -15.3 13.5 75 81 A P E -F 131 0C 0 0, 0.0 21,-0.3 0, 0.0 56,-0.3 -0.662 16.4-179.1 -83.1 124.4 9.7 -17.0 14.9 76 82 A V > + 0 0 61 54,-1.4 4,-0.5 -2,-0.5 3,-0.4 0.625 45.8 105.4 -96.8 -17.0 9.0 -20.4 13.4 77 83 A E T >4>S+ 0 0 102 52,-1.7 3,-1.3 1,-0.2 5,-0.6 -0.206 79.2 21.0 -62.0 159.8 5.8 -21.5 15.2 78 84 A A G >45S- 0 0 29 1,-0.3 3,-2.2 2,-0.2 -1,-0.2 0.881 134.6 -61.5 47.5 49.9 2.4 -21.4 13.5 79 85 A D G 345S- 0 0 135 -3,-0.4 -1,-0.3 1,-0.3 -2,-0.2 0.804 98.4 -57.1 51.3 37.0 4.0 -21.5 10.0 80 86 A G G X<5S+ 0 0 1 -3,-1.3 3,-1.7 -4,-0.5 15,-0.5 0.460 100.3 131.9 81.3 3.6 5.8 -18.2 10.5 81 87 A K T < 5 + 0 0 79 -3,-2.2 3,-0.3 -4,-0.3 -3,-0.1 0.590 54.0 75.2 -71.8 -14.1 2.7 -16.2 11.3 82 88 A Y T 3 +H 91 0E 6 3,-1.8 3,-1.1 -2,-0.3 -2,-0.0 -0.971 69.3 15.4-158.0 150.0 3.0 -8.4 -2.4 89 95 A N T 3 S- 0 0 119 -2,-0.3 3,-0.1 1,-0.2 -1,-0.1 0.859 129.2 -65.1 50.2 36.8 1.2 -10.2 -5.1 90 96 A H T 3 S+ 0 0 180 1,-0.2 2,-0.4 194,-0.1 -1,-0.2 0.808 112.3 117.7 59.1 32.7 -1.6 -10.9 -2.5 91 97 A H E < -H 88 0E 98 -3,-1.1 -3,-1.8 2,-0.0 -1,-0.2 -0.970 63.7-132.5-133.9 117.4 0.8 -13.0 -0.5 92 98 A E E -H 87 0E 107 -2,-0.4 2,-0.6 -5,-0.2 -5,-0.2 -0.399 20.0-143.5 -60.3 138.6 1.8 -12.2 3.1 93 99 A I E -H 86 0E 4 -7,-3.0 -8,-2.4 -2,-0.1 -7,-0.9 -0.951 14.2-160.0-112.1 110.8 5.6 -12.5 3.6 94 100 A S E > -H 84 0E 4 -2,-0.6 4,-2.5 -10,-0.3 -10,-0.3 -0.429 33.7-110.4 -81.2 165.7 6.6 -13.9 7.0 95 101 A M H > S+ 0 0 1 -12,-2.4 4,-2.5 -15,-0.5 5,-0.3 0.902 123.4 57.5 -60.1 -42.2 10.1 -13.4 8.4 96 102 A V H > S+ 0 0 14 -21,-0.3 4,-1.8 -13,-0.3 -1,-0.2 0.941 110.4 42.6 -49.6 -51.8 10.5 -17.2 7.8 97 103 A D H > S+ 0 0 55 1,-0.2 4,-1.6 2,-0.2 -2,-0.2 0.875 111.9 53.8 -61.9 -45.2 9.7 -16.6 4.0 98 104 A A H X>S+ 0 0 0 -4,-2.5 4,-2.6 2,-0.2 5,-0.5 0.898 109.6 47.2 -60.9 -44.2 11.9 -13.5 3.7 99 105 A L H X5S+ 0 0 0 -4,-2.5 4,-1.5 1,-0.2 -1,-0.2 0.886 112.6 49.1 -65.8 -40.1 15.0 -15.3 5.1 100 106 A K H <5S+ 0 0 95 -4,-1.8 -1,-0.2 -5,-0.3 -2,-0.2 0.791 116.9 43.9 -67.3 -27.0 14.5 -18.3 2.9 101 107 A E H <5S+ 0 0 68 -4,-1.6 -2,-0.2 -5,-0.1 4,-0.2 0.920 128.6 22.3 -81.2 -49.9 14.1 -15.9 -0.2 102 108 A F H >X5S+ 0 0 6 -4,-2.6 3,-1.2 -5,-0.1 4,-0.8 0.766 108.5 76.2 -91.1 -31.7 17.0 -13.4 0.4 103 109 A G G >< +cd 71 150A 1 -42,-2.6 -40,-0.6 -2,-0.9 4,-0.5 -0.810 48.3 19.8 -97.2 131.6 22.6 -7.2 14.7 113 119 A G H > S- 0 0 3 37,-3.3 4,-2.5 -2,-0.4 40,-0.2 0.137 92.2 -84.4 90.0 150.1 21.4 -7.4 18.3 114 120 A T H >>S+ 0 0 2 38,-2.0 4,-2.9 1,-0.2 5,-0.8 0.840 124.3 61.1 -63.3 -31.4 21.1 -10.3 20.8 115 121 A C H >5S+ 0 0 22 37,-0.3 4,-1.7 1,-0.2 -1,-0.2 0.962 112.1 35.0 -56.0 -55.8 17.7 -11.2 19.3 116 122 A A H <5S+ 0 0 0 -4,-0.5 18,-2.9 1,-0.2 19,-0.4 0.866 122.8 47.9 -65.6 -38.7 19.0 -11.9 15.9 117 123 A A H <5S- 0 0 1 -4,-2.5 18,-0.2 16,-0.2 -2,-0.2 0.913 136.2 -4.3 -69.9 -43.9 22.3 -13.3 17.2 118 124 A Y H <5S- 0 0 46 -4,-2.9 15,-0.2 -5,-0.2 -3,-0.2 0.370 99.5 -91.2-138.4 -4.9 21.1 -15.7 19.9 119 125 A G X< - 0 0 2 -4,-1.7 4,-0.7 -5,-0.8 -46,-0.2 -0.293 59.8-173.8 112.1 -48.8 17.3 -15.6 20.4 120 126 A G T >4 - 0 0 6 -6,-0.4 3,-1.4 145,-0.3 4,-0.5 -0.031 56.7 -18.9 53.2-151.8 17.4 -12.9 23.1 121 127 A I G >4 S+ 0 0 2 1,-0.3 3,-1.8 2,-0.2 -1,-0.2 0.882 133.4 58.9 -57.4 -42.1 14.3 -11.8 24.9 122 128 A P G 34 S+ 0 0 2 0, 0.0 9,-0.4 0, 0.0 7,-0.4 0.747 110.8 45.6 -62.4 -19.7 11.7 -13.2 22.3 123 129 A A G << S+ 0 0 42 -3,-1.4 -2,-0.2 -4,-0.7 -3,-0.2 0.452 92.6 114.2 -94.4 -4.6 13.2 -16.6 22.9 124 130 A A S X S- 0 0 4 -3,-1.8 3,-2.1 -4,-0.5 7,-0.1 -0.079 81.2 -61.2 -71.3 169.9 13.3 -16.5 26.7 125 131 A E T 3 S+ 0 0 150 1,-0.3 -1,-0.2 198,-0.0 3,-0.1 -0.111 124.1 28.2 -49.9 136.3 11.4 -18.6 29.2 126 132 A G T 3 S+ 0 0 40 1,-0.3 -1,-0.3 -3,-0.1 197,-0.1 0.276 90.4 124.9 92.0 -10.3 7.6 -18.2 28.9 127 133 A S < - 0 0 33 -3,-2.1 -1,-0.3 195,-0.1 191,-0.1 -0.389 37.6-173.4 -80.0 160.6 7.7 -17.3 25.1 128 134 A E + 0 0 95 189,-0.4 -1,-0.1 -6,-0.1 -5,-0.1 0.260 58.2 88.5-139.1 9.6 5.7 -19.3 22.7 129 135 A T S S- 0 0 0 -7,-0.4 -52,-1.7 188,-0.2 -47,-0.2 0.436 90.5-116.6-101.2 1.5 6.6 -18.1 19.2 130 136 A G - 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0 0 36 -4,-2.5 4,-2.0 3,-0.2 -1,-0.3 -0.224 56.3 -56.8 85.2 179.2 38.3 -9.6 -2.6 176 182 A L H > S+ 0 0 73 3,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.917 138.3 40.1 -61.5 -41.2 34.8 -10.8 -1.5 177 183 A E H > S+ 0 0 168 2,-0.2 4,-2.1 1,-0.2 -2,-0.2 0.961 120.0 39.1 -77.8 -56.8 36.1 -14.4 -0.9 178 184 A G H X S+ 0 0 28 -4,-1.0 4,-1.9 2,-0.2 -3,-0.2 0.894 115.8 58.2 -57.9 -40.9 39.6 -13.7 0.7 179 185 A G H X S+ 0 0 0 -4,-2.0 4,-1.5 1,-0.2 -2,-0.2 0.929 106.8 44.2 -54.6 -53.3 37.9 -10.9 2.6 180 186 A L H X S+ 0 0 32 -4,-2.0 4,-1.3 1,-0.2 -1,-0.2 0.879 109.2 57.1 -63.9 -39.9 35.3 -13.1 4.2 181 187 A A H X S+ 0 0 60 -4,-2.1 4,-1.0 1,-0.2 3,-0.3 0.900 106.3 51.0 -54.9 -40.2 37.9 -15.7 5.1 182 188 A E H < S+ 0 0 95 -4,-1.9 4,-0.2 1,-0.2 3,-0.2 0.858 103.1 58.6 -71.6 -34.1 39.9 -13.1 7.0 183 189 A V H >< S+ 0 0 18 -4,-1.5 3,-1.4 1,-0.2 -1,-0.2 0.822 100.0 55.9 -66.4 -29.7 36.9 -11.9 9.0 184 190 A V H >< S+ 0 0 94 -4,-1.3 3,-2.1 -3,-0.3 -1,-0.2 0.864 94.2 70.2 -68.8 -30.1 36.3 -15.4 10.5 185 191 A K T 3< S+ 0 0 183 -4,-1.0 -1,-0.3 1,-0.3 -2,-0.2 0.665 104.4 41.6 -58.0 -16.9 39.9 -15.2 11.7 186 192 A V T < S+ 0 0 48 -3,-1.4 8,-3.5 -4,-0.2 2,-0.3 0.199 93.2 100.8-116.9 14.8 38.6 -12.6 14.2 187 193 A L B < -I 193 0F 40 -3,-2.1 4,-0.0 6,-0.3 2,-0.0 -0.793 63.0-136.1 -99.1 140.5 35.3 -14.2 15.3 188 194 A D > - 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0 0 19 -3,-1.6 3,-1.7 1,-0.1 4,-0.3 -0.547 61.1-136.9 -81.4 137.5 36.6 -3.1 35.4 206 212 A P T 3 S+ 0 0 76 0, 0.0 3,-0.3 0, 0.0 4,-0.1 0.709 106.4 55.1 -64.4 -16.9 37.7 0.0 37.3 207 213 A Y T 3> S+ 0 0 43 1,-0.2 4,-2.3 2,-0.1 3,-0.5 0.272 72.7 108.4 -96.6 11.2 36.1 -1.5 40.5 208 214 A L H <> S+ 0 0 46 -3,-1.7 4,-2.8 1,-0.2 5,-0.2 0.903 76.1 55.2 -54.7 -44.8 38.1 -4.7 40.2 209 215 A D H > S+ 0 0 79 -3,-0.3 4,-2.0 -4,-0.3 -1,-0.2 0.873 107.9 48.7 -52.9 -44.0 40.2 -3.7 43.3 210 216 A K H >>S+ 0 0 55 -3,-0.5 5,-2.3 2,-0.2 4,-1.1 0.924 109.8 52.1 -66.7 -43.6 37.0 -3.3 45.3 211 217 A Y H ><5S+ 0 0 78 -4,-2.3 3,-0.9 1,-0.2 -2,-0.2 0.937 112.2 45.5 -53.1 -51.1 35.8 -6.7 44.1 212 218 A D H 3<5S+ 0 0 121 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.826 112.7 52.0 -64.5 -31.5 39.1 -8.2 45.3 213 219 A E H 3<5S- 0 0 132 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.648 112.0-120.7 -73.1 -19.4 38.9 -6.3 48.6 214 220 A G T <<5 + 0 0 53 -4,-1.1 2,-0.8 -3,-0.9 -3,-0.2 0.643 63.4 145.0 79.3 17.5 35.3 -7.6 49.2 215 221 A V < + 0 0 60 -5,-2.3 11,-2.7 -6,-0.2 2,-0.4 -0.791 24.3 179.0 -93.4 109.4 33.9 -4.1 49.3 216 222 A M B -k 226 0H 47 -2,-0.8 2,-0.2 9,-0.3 11,-0.2 -0.891 30.6-119.2-114.8 133.8 30.4 -4.2 47.8 217 223 A S - 0 0 1 9,-2.5 13,-0.1 -2,-0.4 12,-0.1 -0.537 16.6-163.2 -67.0 135.6 28.0 -1.3 47.4 218 224 A A S S+ 0 0 86 -2,-0.2 2,-0.3 1,-0.2 -1,-0.1 0.536 77.2 40.3 -94.5 -14.4 24.8 -2.0 49.4 219 225 A T S > S- 0 0 35 1,-0.1 3,-1.8 3,-0.1 -1,-0.2 -0.996 83.4-122.1-134.2 142.5 22.8 0.7 47.4 220 226 A F T 3 S+ 0 0 15 -2,-0.3 -1,-0.1 1,-0.3 239,-0.1 0.814 110.1 60.2 -47.6 -33.7 22.9 1.6 43.7 221 227 A T T 3 S+ 0 0 20 239,-0.1 2,-1.1 237,-0.1 240,-0.3 0.623 77.9 94.3 -80.6 -12.4 23.9 5.2 44.6 222 228 A D < + 0 0 60 -3,-1.8 3,-0.2 1,-0.2 -5,-0.1 -0.681 51.6 178.6 -75.9 100.0 27.2 4.2 46.4 223 229 A K + 0 0 42 -2,-1.1 -1,-0.2 1,-0.2 4,-0.1 0.486 64.3 73.9 -88.4 0.4 29.6 4.6 43.4 224 230 A V S S+ 0 0 97 2,-0.1 -1,-0.2 -8,-0.0 -14,-0.1 0.898 88.4 58.3 -78.5 -46.2 32.7 3.6 45.5 225 231 A G S S- 0 0 0 -3,-0.2 -9,-0.3 1,-0.1 2,-0.1 -0.267 94.2 -80.8 -87.3 171.3 32.2 -0.2 45.9 226 232 A C B -k 216 0H 10 -11,-2.7 -9,-2.5 1,-0.1 3,-0.3 -0.397 28.4-140.4 -65.8 146.9 31.9 -3.1 43.5 227 233 A R S > >S+ 0 0 5 1,-0.2 5,-2.0 -11,-0.2 3,-0.6 0.376 73.7 105.7 -89.7 1.9 28.4 -3.8 42.0 228 234 A Y G > 5S+ 0 0 79 1,-0.3 3,-2.0 3,-0.2 -1,-0.2 0.917 79.4 47.6 -53.3 -51.7 28.7 -7.5 42.3 229 235 A D G 3 5S+ 0 0 92 -3,-0.3 48,-0.5 1,-0.3 -1,-0.3 0.799 106.7 58.9 -62.6 -28.0 26.2 -7.8 45.2 230 236 A L G < 5S- 0 0 11 -3,-0.6 -1,-0.3 -4,-0.2 -2,-0.2 0.490 133.6 -86.9 -77.5 -3.5 23.8 -5.5 43.4 231 237 A G T < 5 + 0 0 0 -3,-2.0 45,-0.2 -4,-0.5 -3,-0.2 0.469 62.6 173.3 115.6 7.2 23.7 -8.1 40.5 232 238 A C < - 0 0 15 -5,-2.0 -1,-0.2 1,-0.2 28,-0.2 -0.204 17.1-167.7 -54.4 127.0 26.6 -7.1 38.2 233 239 A K > + 0 0 25 26,-2.2 3,-2.0 1,-0.2 4,-0.3 0.301 54.3 114.4-101.1 7.6 27.1 -9.6 35.4 234 240 A G G > + 0 0 2 1,-0.3 3,-1.6 2,-0.2 -32,-1.4 0.820 66.6 65.5 -40.8 -44.9 30.5 -8.2 34.4 235 241 A P G 3 S+ 0 0 37 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.786 111.2 34.5 -54.6 -27.6 32.3 -11.4 35.5 236 242 A M G < S+ 0 0 132 -3,-2.0 2,-0.4 -36,-0.0 -2,-0.2 0.219 101.6 93.9-112.5 15.0 30.6 -13.4 32.8 237 243 A T < - 0 0 2 -3,-1.6 -36,-2.5 -4,-0.3 2,-0.7 -0.923 54.0-156.4-122.3 134.6 30.4 -10.8 30.0 238 244 A M B +J 200 0G 55 -2,-0.4 2,-0.3 -38,-0.3 -38,-0.3 -0.865 45.8 112.1-109.3 97.6 32.7 -10.1 27.0 239 245 A A - 0 0 1 -40,-0.8 3,-0.4 -2,-0.7 -42,-0.2 -0.979 64.6-123.9-158.2 161.0 32.4 -6.5 25.7 240 246 A D S >> S+ 0 0 1 -44,-0.9 3,-2.2 -2,-0.3 4,-1.9 0.197 70.4 118.2 -99.2 18.9 34.4 -3.3 25.6 241 247 A C H 3> + 0 0 11 1,-0.3 4,-1.3 2,-0.2 -1,-0.2 0.785 67.5 67.2 -50.2 -32.9 31.9 -1.0 27.3 242 248 A F H 34 S+ 0 0 20 -3,-0.4 -1,-0.3 2,-0.1 -2,-0.1 0.732 113.1 29.1 -62.3 -22.1 34.4 -0.4 30.1 243 249 A E H <4 S+ 0 0 113 -3,-2.2 -2,-0.2 2,-0.1 -1,-0.1 0.842 129.7 31.4-108.2 -58.1 36.6 1.5 27.6 244 250 A R H < S- 0 0 71 -4,-1.9 5,-0.2 1,-0.1 -3,-0.2 0.790 88.1-168.7 -76.9 -26.4 34.4 3.1 24.9 245 251 A K < - 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0 0 1 -3,-2.0 -426,-2.0 -426,-0.1 -1,-0.3 -0.481 54.0-113.1 -63.6 128.1 -9.1 10.5 3.8 733 469 B P B +O 305 0J 31 0, 0.0 9,-0.3 0, 0.0 -428,-0.2 -0.419 40.7 167.2 -67.4 131.1 -8.7 11.7 0.1 734 470 B V + 0 0 6 -430,-2.4 -430,-0.2 -2,-0.2 3,-0.2 -0.682 8.3 159.7-139.6 76.6 -7.3 9.2 -2.5 735 471 B D S S+ 0 0 155 1,-0.2 2,-0.4 -2,-0.2 -430,-0.1 0.599 72.0 49.0 -83.9 -7.9 -8.0 10.9 -5.8 736 472 B D > - 0 0 49 3,-0.2 3,-1.3 1,-0.1 -1,-0.2 -0.867 65.7-168.5-131.0 102.7 -5.3 8.8 -7.4 737 473 B I T 3 S+ 0 0 63 -2,-0.4 -1,-0.1 1,-0.3 -2,-0.1 0.747 88.1 57.0 -64.3 -23.3 -5.4 5.1 -6.6 738 474 B Q T 3 S+ 0 0 147 1,-0.3 -1,-0.3 -331,-0.0 -329,-0.1 0.717 117.3 34.1 -79.1 -22.6 -1.9 4.5 -8.2 739 475 B N S < S+ 0 0 19 -3,-1.3 2,-2.1 -332,-0.1 3,-0.3 -0.650 72.2 169.9-125.6 73.7 -0.4 7.1 -5.8 740 476 B P >> + 0 0 5 0, 0.0 3,-1.3 0, 0.0 4,-0.5 -0.249 15.3 151.2 -89.8 60.4 -2.4 6.7 -2.6 741 477 B V H 3> + 0 0 19 -2,-2.1 4,-1.8 -332,-0.3 3,-0.2 0.746 57.5 66.0 -66.0 -29.4 -0.1 8.9 -0.5 742 478 B N H 3> S+ 0 0 19 -9,-0.3 4,-2.5 -3,-0.3 -1,-0.3 0.764 89.9 68.1 -69.8 -22.6 -2.6 10.2 2.0 743 479 B V H <> S+ 0 0 0 -3,-1.3 4,-1.8 2,-0.2 -1,-0.2 0.973 108.3 33.7 -60.3 -57.7 -3.2 6.8 3.5 744 480 B A H X S+ 0 0 0 -4,-0.5 4,-2.8 1,-0.2 -1,-0.2 0.859 115.0 61.2 -70.3 -29.5 0.3 6.4 5.1 745 481 B R H X S+ 0 0 3 -4,-1.8 4,-1.4 2,-0.2 -1,-0.2 0.915 105.0 47.3 -58.8 -43.7 0.4 10.1 5.7 746 482 B L H X S+ 0 0 0 -4,-2.5 4,-0.6 1,-0.2 3,-0.5 0.957 113.4 47.9 -63.2 -50.3 -2.7 9.8 8.0 747 483 B I H >< S+ 0 0 0 -4,-1.8 3,-1.5 1,-0.2 4,-0.2 0.900 108.7 54.0 -50.9 -49.3 -1.2 6.8 9.8 748 484 B R H >< S+ 0 0 2 -4,-2.8 3,-1.7 1,-0.3 -1,-0.2 0.777 94.2 68.9 -64.1 -30.6 2.2 8.6 10.3 749 485 B A H 3< S+ 0 0 0 -4,-1.4 -1,-0.3 -3,-0.5 -2,-0.2 0.785 98.2 53.4 -56.8 -28.6 0.5 11.7 12.0 750 486 B F T << S- 0 0 4 -3,-1.5 -1,-0.3 -4,-0.6 -2,-0.2 0.476 104.6-135.0 -82.5 -6.9 -0.3 9.2 14.9 751 487 B D < - 0 0 0 -3,-1.7 -3,-0.1 -4,-0.2 -2,-0.1 0.932 31.4-158.9 55.6 50.8 3.4 8.3 15.2 752 488 B P - 0 0 1 0, 0.0 -460,-2.0 0, 0.0 2,-0.4 -0.249 21.6-173.8 -64.3 148.4 2.6 4.5 15.6 753 489 B X B > -p 292 0K 1 -462,-0.2 4,-1.7 1,-0.1 -460,-0.2 -0.915 5.5-169.1-139.9 115.5 5.0 1.9 17.1 754 490 B L H > S+ 0 0 3 -462,-1.9 4,-1.9 -2,-0.4 5,-0.4 0.674 83.6 67.8 -83.9 -18.2 3.7 -1.6 16.7 755 491 B G H > S+ 0 0 1 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.965 108.5 40.6 -58.0 -53.3 6.3 -3.0 19.0 756 492 B C H 4 S+ 0 0 4 1,-0.2 -49,-0.2 2,-0.2 -2,-0.2 0.881 113.5 54.1 -55.1 -46.0 4.4 -1.1 21.8 757 493 B A H < S+ 0 0 2 -4,-1.7 -176,-0.4 1,-0.1 -1,-0.2 0.839 124.3 22.4 -61.4 -38.5 1.0 -1.9 20.4 758 494 B V H < 0 0 6 -4,-1.9 -2,-0.2 -178,-0.1 -3,-0.2 0.870 360.0 360.0 -99.9 -46.2 1.5 -5.6 20.4 759 495 B H < 0 0 6 -4,-2.4 -440,-2.1 -5,-0.4 -439,-0.6 0.839 360.0 360.0 46.6 360.0 4.3 -6.4 22.9