==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-JUN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 06-MAY-11 3AYG . COMPND 2 MOLECULE: NITRIC OXIDE REDUCTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: GEOBACILLUS STEAROTHERMOPHILUS; . AUTHOR Y.MATSUMOTO,T.TOSHA,A.V.PISLIAKOV,T.HINO,H.SUGIMOTI,S.NAGANO . 754 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 28952.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 595 78.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 0.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 22 2.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.4 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 . 3 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 . 17 2.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 96 12.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 416 55.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 25 3.3 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 2 4 1 1 1 0 0 1 2 2 0 2 2 2 0 1 2 0 1 0 0 0 0 1 3 1 2 RESIDUES PER ALPHA HELIX . 1 0 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 0 PARALLEL BRIDGES PER LADDER . 6 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 17 A T > 0 0 164 0, 0.0 3,-1.2 0, 0.0 442,-0.0 0.000 360.0 360.0 360.0 42.0 1.9 0.3 26.4 2 18 A T T 3 + 0 0 93 1,-0.2 3,-0.2 2,-0.1 441,-0.0 0.870 360.0 10.8 -47.5 -62.0 1.3 1.9 22.9 3 19 A N T 3> S+ 0 0 24 1,-0.2 4,-1.9 2,-0.1 -1,-0.2 -0.241 82.3 146.0-117.3 50.0 4.8 1.6 21.2 4 20 A S H <> + 0 0 64 -3,-1.2 4,-2.3 1,-0.2 5,-0.2 0.860 67.9 45.5 -51.8 -51.4 6.5 -0.7 23.6 5 21 A F H > S+ 0 0 149 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.948 111.7 51.9 -64.6 -44.9 8.7 -2.7 21.4 6 22 A L H > S+ 0 0 27 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.864 111.7 50.0 -56.8 -34.1 9.9 0.3 19.4 7 23 A K H X S+ 0 0 42 -4,-1.9 4,-3.1 2,-0.2 5,-0.3 0.900 108.2 50.1 -70.8 -42.1 10.8 1.9 22.8 8 24 A S H X S+ 0 0 64 -4,-2.3 4,-3.7 2,-0.2 5,-0.3 0.967 113.7 47.5 -59.5 -51.2 12.7 -1.1 24.0 9 25 A I H X S+ 0 0 57 -4,-2.8 4,-3.1 2,-0.2 -2,-0.2 0.936 114.2 44.3 -56.2 -53.0 14.6 -1.1 20.8 10 26 A L H X S+ 0 0 18 -4,-2.6 4,-3.0 2,-0.2 5,-0.2 0.966 117.9 44.8 -59.1 -52.1 15.4 2.6 20.8 11 27 A I H X S+ 0 0 101 -4,-3.1 4,-2.8 1,-0.2 -2,-0.2 0.931 115.4 47.4 -57.4 -47.2 16.3 2.6 24.6 12 28 A F H X S+ 0 0 131 -4,-3.7 4,-3.0 -5,-0.3 5,-0.3 0.924 111.7 51.8 -61.4 -41.7 18.4 -0.6 24.1 13 29 A T H X S+ 0 0 26 -4,-3.1 4,-2.3 -5,-0.3 5,-0.3 0.953 112.0 45.0 -59.3 -51.1 20.1 1.0 21.1 14 30 A I H X S+ 0 0 76 -4,-3.0 4,-2.1 -5,-0.2 -1,-0.2 0.911 115.3 49.3 -58.8 -43.3 21.0 4.1 22.9 15 31 A L H X S+ 0 0 105 -4,-2.8 4,-1.5 -5,-0.2 -2,-0.2 0.948 114.0 42.0 -61.6 -54.7 22.2 2.1 25.9 16 32 A I H X S+ 0 0 77 -4,-3.0 4,-2.2 2,-0.2 -2,-0.2 0.910 116.7 47.0 -60.5 -48.1 24.4 -0.4 24.0 17 33 A S H X S+ 0 0 5 -4,-2.3 4,-2.6 -5,-0.3 -1,-0.2 0.910 108.8 54.4 -64.4 -42.5 25.9 2.2 21.7 18 34 A S H X S+ 0 0 47 -4,-2.1 4,-2.4 -5,-0.3 -1,-0.2 0.868 108.8 50.5 -59.3 -35.7 26.7 4.7 24.5 19 35 A T H X S+ 0 0 75 -4,-1.5 4,-3.9 2,-0.2 5,-0.3 0.980 108.8 49.6 -66.0 -56.0 28.5 1.9 26.3 20 36 A V H X S+ 0 0 44 -4,-2.2 4,-3.2 1,-0.2 5,-0.3 0.907 111.6 49.9 -48.1 -47.9 30.7 1.0 23.3 21 37 A L H X S+ 0 0 3 -4,-2.6 4,-2.0 2,-0.2 -1,-0.2 0.966 114.3 44.1 -56.8 -54.4 31.5 4.6 22.8 22 38 A L H X S+ 0 0 93 -4,-2.4 4,-2.6 2,-0.2 -2,-0.2 0.914 113.2 50.8 -58.6 -45.3 32.5 5.1 26.4 23 39 A V H X S+ 0 0 57 -4,-3.9 4,-2.4 1,-0.2 -1,-0.2 0.970 114.3 44.1 -56.8 -50.4 34.4 1.8 26.5 24 40 A G H X S+ 0 0 0 -4,-3.2 4,-1.3 -5,-0.3 -1,-0.2 0.771 109.4 57.5 -64.4 -26.0 36.3 2.9 23.3 25 41 A G H X S+ 0 0 5 -4,-2.0 4,-2.2 -5,-0.3 -1,-0.3 0.915 108.4 47.2 -68.1 -40.3 36.7 6.3 24.9 26 42 A Y H X S+ 0 0 141 -4,-2.6 4,-2.3 1,-0.2 -2,-0.2 0.911 107.6 53.9 -66.6 -45.2 38.5 4.5 27.8 27 43 A W H X S+ 0 0 90 -4,-2.4 4,-1.2 2,-0.2 -1,-0.2 0.815 109.3 51.3 -59.8 -30.8 40.7 2.4 25.5 28 44 A I H >X S+ 0 0 0 -4,-1.3 4,-2.8 2,-0.2 3,-0.9 0.977 108.5 48.0 -69.4 -56.7 41.8 5.6 23.9 29 45 A F H 3< S+ 0 0 133 -4,-2.2 -2,-0.2 1,-0.3 -1,-0.2 0.856 119.3 42.9 -50.2 -38.3 42.7 7.4 27.1 30 46 A K H 3< S+ 0 0 114 -4,-2.3 -1,-0.3 -5,-0.2 -2,-0.2 0.662 124.8 31.6 -84.8 -18.5 44.6 4.2 28.1 31 47 A E H << S+ 0 0 79 -4,-1.2 -2,-0.2 -3,-0.9 -3,-0.2 0.494 87.0 111.8-121.3 -1.5 46.3 3.5 24.7 32 48 A M S < S- 0 0 28 -4,-2.8 512,-0.1 1,-0.2 511,-0.1 -0.184 84.5 -75.4 -64.6 162.6 46.9 6.9 23.2 33 49 A A - 0 0 1 510,-0.3 442,-0.2 177,-0.1 -1,-0.2 -0.341 55.6-120.7 -63.4 142.7 50.5 8.1 22.9 34 50 A P - 0 0 26 0, 0.0 -1,-0.1 0, 0.0 164,-0.1 -0.406 4.1-139.6 -84.0 158.9 52.1 9.2 26.2 35 51 A R - 0 0 27 -2,-0.1 15,-0.1 96,-0.0 95,-0.0 -0.918 29.7-143.7-118.5 97.5 53.5 12.5 27.1 36 52 A P - 0 0 2 0, 0.0 95,-0.2 0, 0.0 3,-0.2 -0.259 14.6-127.5 -59.6 147.3 56.6 11.6 29.2 37 53 A K S S+ 0 0 111 93,-2.5 13,-0.5 1,-0.3 14,-0.3 0.848 99.4 11.0 -64.7 -33.3 57.6 13.8 32.2 38 54 A E E -a 131 0A 59 92,-1.0 94,-1.6 11,-0.2 2,-0.4 -0.967 63.2-169.5-149.5 128.3 61.0 14.0 30.6 39 55 A V E +aB 132 48A 6 9,-2.5 8,-2.5 -2,-0.3 9,-2.0 -0.954 31.7 162.6-113.2 136.4 62.3 12.9 27.1 40 56 A R E -aB 133 46A 70 92,-2.4 94,-2.0 -2,-0.4 6,-0.3 -0.911 32.4 -83.3-150.7 178.4 66.0 13.0 26.9 41 57 A S > - 0 0 13 4,-2.7 3,-1.1 -2,-0.3 94,-0.1 -0.076 45.3 -99.7 -78.5 178.2 69.3 12.1 25.3 42 58 A E T 3 S+ 0 0 124 92,-0.3 -1,-0.1 1,-0.3 93,-0.1 0.650 126.4 56.9 -70.1 -18.9 71.6 9.1 25.4 43 59 A S T 3 S- 0 0 98 2,-0.1 -1,-0.3 0, 0.0 3,-0.1 0.473 125.4-106.5 -89.9 -7.2 73.7 11.2 27.9 44 60 A G < + 0 0 43 -3,-1.1 2,-0.5 1,-0.3 -2,-0.1 0.479 69.1 152.9 92.6 5.1 70.6 11.5 30.0 45 61 A E - 0 0 116 -5,-0.1 -4,-2.7 1,-0.1 2,-0.3 -0.574 41.4-133.9 -74.3 117.7 70.1 15.2 29.0 46 62 A V E +B 40 0A 66 -2,-0.5 -6,-0.3 -6,-0.3 3,-0.1 -0.520 34.5 163.2 -73.7 130.3 66.4 16.3 29.2 47 63 A L E + 0 0 33 -8,-2.5 2,-0.3 -2,-0.3 -7,-0.2 0.601 65.6 35.5-114.8 -27.4 65.2 18.2 26.2 48 64 A M E -B 39 0A 7 -9,-2.0 -9,-2.5 4,-0.0 2,-0.3 -0.956 56.4-169.3-135.9 150.0 61.5 17.8 26.8 49 65 A T >> - 0 0 38 -2,-0.3 4,-2.0 -11,-0.3 3,-1.7 -0.963 40.8-113.4-133.9 148.8 59.0 17.6 29.7 50 66 A K H 3> S+ 0 0 78 -13,-0.5 4,-2.2 -2,-0.3 -13,-0.1 0.847 123.5 57.2 -48.4 -31.4 55.3 16.7 29.7 51 67 A E H 3> S+ 0 0 103 -14,-0.3 4,-1.1 2,-0.2 -1,-0.3 0.811 103.6 50.0 -70.7 -32.6 54.9 20.4 30.6 52 68 A T H X> S+ 0 0 15 -3,-1.7 4,-3.1 2,-0.2 3,-0.9 0.978 110.9 48.5 -67.6 -57.0 56.8 21.5 27.4 53 69 A I H 3X S+ 0 0 3 -4,-2.0 4,-2.6 1,-0.3 5,-0.3 0.912 111.1 51.1 -47.8 -49.7 54.6 19.4 25.2 54 70 A I H 3X S+ 0 0 22 -4,-2.2 4,-1.5 -5,-0.3 -1,-0.3 0.811 113.0 47.4 -60.4 -29.5 51.5 20.7 26.9 55 71 A G H S+ 0 0 3 -4,-2.0 5,-2.0 -5,-0.3 6,-0.4 0.883 113.6 37.7 -64.7 -39.5 49.3 26.3 18.9 61 77 A Q H ><5S+ 0 0 2 -4,-1.9 3,-2.3 -5,-0.2 -2,-0.2 0.912 111.6 60.3 -75.9 -44.7 45.8 26.7 20.3 62 78 A K H 3<5S+ 0 0 4 -4,-3.1 341,-0.3 1,-0.3 -2,-0.2 0.898 109.9 41.1 -47.6 -49.0 46.6 30.2 21.5 63 79 A Y T 3<5S- 0 0 4 -4,-2.7 -1,-0.3 341,-0.1 -2,-0.2 0.127 108.3-123.7 -89.7 21.0 47.4 31.4 18.0 64 80 A G T X 5 + 0 0 0 -3,-2.3 3,-1.3 339,-0.3 -3,-0.2 0.824 55.5 154.3 39.4 45.6 44.5 29.5 16.4 65 81 A L G >>< + 0 0 4 -5,-2.0 4,-2.7 1,-0.3 3,-1.4 0.629 61.5 72.4 -75.6 -12.2 46.8 27.7 14.0 66 82 A M G 34 S+ 0 0 0 -6,-0.4 10,-0.4 1,-0.3 -1,-0.3 0.533 91.8 59.2 -78.7 -4.6 44.2 24.9 13.8 67 83 A D G <4 S+ 0 0 0 -3,-1.3 263,-0.3 8,-0.2 -1,-0.3 0.147 115.5 34.4-104.6 17.2 42.2 27.3 11.7 68 84 A Y T <4 S- 0 0 4 -3,-1.4 11,-3.7 1,-0.5 10,-0.7 0.558 128.9 -2.8-131.0 -55.3 45.1 27.5 9.3 69 85 A G S < S- 0 0 0 -4,-2.7 7,-2.6 9,-0.2 -1,-0.5 -0.488 72.6-110.5-125.9-161.6 46.8 24.1 9.0 70 86 A T E -De 75 81B 0 10,-2.5 12,-2.4 5,-0.3 2,-0.3 -0.830 6.9-152.6-133.0 170.0 46.4 20.8 10.7 71 87 A V E > S+D 74 0B 0 3,-1.7 3,-1.8 -2,-0.3 10,-0.0 -0.973 92.1 1.6-141.7 130.0 48.1 18.4 13.2 72 88 A L T 3 S- 0 0 0 -2,-0.3 469,-0.1 1,-0.3 3,-0.1 0.846 132.8 -63.0 59.1 31.4 47.4 14.6 12.8 73 89 A G T 3 S+ 0 0 2 1,-0.2 2,-0.4 549,-0.1 -1,-0.3 0.407 111.0 115.2 77.5 -2.8 45.2 15.6 9.8 74 90 A H E < +D 71 0B 14 -3,-1.8 -3,-1.7 547,-0.1 2,-0.3 -0.859 55.2 36.1-104.0 134.5 42.7 17.7 11.7 75 91 A G E S-D 70 0B 1 -2,-0.4 -5,-0.3 -5,-0.2 -8,-0.2 -0.946 94.3 -19.6 132.7-151.8 42.3 21.4 11.1 76 92 A S - 0 0 0 -7,-2.6 -8,-0.2 -10,-0.4 -9,-0.1 -0.471 39.6-144.5 -94.9 167.2 42.6 23.7 8.1 77 93 A Y S S+ 0 0 24 -2,-0.1 -8,-0.2 -8,-0.1 547,-0.1 0.432 80.6 85.2-111.9 1.1 44.2 23.2 4.8 78 94 A M S S+ 0 0 1 -10,-0.7 -9,-0.2 -9,-0.1 630,-0.1 0.934 100.1 37.9 -64.7 -45.8 45.6 26.6 3.9 79 95 A G S S- 0 0 2 -11,-3.7 2,-0.1 1,-0.2 -10,-0.1 -0.086 101.4 -92.3 -89.4-165.8 48.7 25.8 5.9 80 96 A P - 0 0 7 0, 0.0 -10,-2.5 0, 0.0 2,-0.8 -0.243 39.0 -91.6 -99.0-168.2 50.4 22.4 6.1 81 97 A D B > -e 70 0B 1 -12,-0.2 4,-3.0 619,-0.2 5,-0.2 -0.923 31.5-158.1-106.0 110.1 50.1 19.5 8.4 82 98 A Y H > S+ 0 0 2 -12,-2.4 4,-3.1 -2,-0.8 5,-0.3 0.809 89.5 56.9 -58.1 -31.6 52.6 20.1 11.2 83 99 A T H > S+ 0 0 0 -13,-0.3 4,-2.0 2,-0.2 -1,-0.2 0.984 115.0 35.6 -64.4 -55.5 52.7 16.4 12.1 84 100 A A H > S+ 0 0 4 2,-0.2 4,-1.4 1,-0.2 -2,-0.2 0.855 122.2 47.2 -65.7 -37.3 53.7 15.3 8.6 85 101 A E H X S+ 0 0 33 -4,-3.0 4,-2.1 2,-0.2 -2,-0.2 0.936 114.7 44.6 -70.1 -47.6 55.9 18.4 8.0 86 102 A A H X S+ 0 0 0 -4,-3.1 4,-2.4 -5,-0.2 -2,-0.2 0.833 111.0 56.6 -64.7 -33.2 57.7 18.1 11.3 87 103 A L H X S+ 0 0 0 -4,-2.0 4,-1.9 -5,-0.3 -1,-0.2 0.870 106.5 49.2 -67.0 -36.5 58.0 14.4 10.8 88 104 A K H X S+ 0 0 56 -4,-1.4 4,-4.2 2,-0.2 5,-0.3 0.977 112.2 46.0 -67.2 -53.7 59.8 15.0 7.5 89 105 A V H X S+ 0 0 21 -4,-2.1 4,-3.0 1,-0.3 5,-0.2 0.942 115.3 47.6 -52.1 -51.7 62.3 17.6 8.9 90 106 A Y H X S+ 0 0 0 -4,-2.4 4,-1.6 1,-0.2 -1,-0.3 0.849 116.6 44.2 -59.0 -35.4 62.9 15.3 11.9 91 107 A T H X S+ 0 0 0 -4,-1.9 4,-1.5 2,-0.2 -2,-0.2 0.900 111.7 52.1 -76.0 -42.0 63.4 12.4 9.4 92 108 A E H X S+ 0 0 59 -4,-4.2 4,-2.4 1,-0.2 -2,-0.2 0.899 109.8 50.9 -59.5 -42.3 65.5 14.4 7.0 93 109 A G H X S+ 0 0 0 -4,-3.0 4,-3.3 -5,-0.3 5,-0.3 0.930 105.9 53.7 -63.3 -45.3 67.8 15.4 9.9 94 110 A M H X S+ 0 0 0 -4,-1.6 4,-1.9 -5,-0.2 -1,-0.3 0.843 108.0 52.4 -58.5 -30.1 68.1 11.8 11.0 95 111 A Q H X S+ 0 0 2 -4,-1.5 4,-1.0 2,-0.2 -2,-0.2 0.959 111.0 45.1 -70.3 -48.3 69.2 11.1 7.5 96 112 A D H >< S+ 0 0 72 -4,-2.4 3,-0.6 2,-0.2 4,-0.2 0.942 111.3 53.1 -58.6 -49.8 71.9 13.9 7.6 97 113 A Y H >< S+ 0 0 102 -4,-3.3 3,-1.3 1,-0.3 -1,-0.2 0.934 116.2 38.2 -51.8 -52.3 73.1 12.9 11.0 98 114 A K H 3< S+ 0 0 64 -4,-1.9 -1,-0.3 -5,-0.3 -2,-0.2 0.620 104.2 74.6 -74.1 -10.8 73.7 9.3 10.0 99 115 A A T << 0 0 33 -4,-1.0 -1,-0.3 -3,-0.6 -2,-0.2 0.413 360.0 360.0 -81.0 2.6 74.8 10.7 6.6 100 116 A K < 0 0 230 -3,-1.3 -1,-0.1 -4,-0.2 -4,-0.0 -0.926 360.0 360.0-113.2 360.0 78.1 11.7 8.3 101 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 102 124 A A 0 0 98 0, 0.0 -6,-0.0 0, 0.0 7,-0.0 0.000 360.0 360.0 360.0 10.9 71.8 14.6 -0.2 103 125 A D + 0 0 159 2,-0.1 6,-0.0 6,-0.0 0, 0.0 0.496 360.0 110.8-116.5 -11.7 75.0 13.8 -2.1 104 126 A L S S- 0 0 44 1,-0.1 -5,-0.0 4,-0.1 2,-0.0 -0.050 76.3 -94.5 -60.8 165.9 75.2 10.1 -1.4 105 127 A T > - 0 0 81 1,-0.1 4,-4.7 4,-0.0 5,-0.4 -0.268 31.4-112.4 -75.2 168.6 74.7 7.5 -4.2 106 128 A D H > S+ 0 0 133 2,-0.2 4,-1.3 1,-0.2 -1,-0.1 0.871 127.1 50.0 -68.5 -35.0 71.2 6.0 -4.7 107 129 A D H > S+ 0 0 126 2,-0.2 4,-0.8 1,-0.1 -1,-0.2 0.768 118.8 41.6 -70.2 -24.9 72.9 2.8 -3.5 108 130 A E H > S+ 0 0 100 2,-0.2 4,-1.8 3,-0.1 3,-0.3 0.915 111.7 47.2 -89.9 -51.0 74.1 4.9 -0.6 109 131 A K H X S+ 0 0 37 -4,-4.7 4,-2.6 1,-0.2 5,-0.2 0.845 109.0 63.9 -59.5 -28.4 71.2 7.1 0.4 110 132 A S H X S+ 0 0 59 -4,-1.3 4,-2.1 -5,-0.4 -1,-0.2 0.944 101.4 46.3 -57.3 -52.9 69.4 3.8 0.2 111 133 A I H X S+ 0 0 104 -4,-0.8 4,-1.4 -3,-0.3 -2,-0.2 0.929 115.0 45.6 -57.8 -50.3 71.4 2.2 3.0 112 134 A I H X S+ 0 0 12 -4,-1.8 4,-2.5 2,-0.2 3,-0.4 0.937 110.9 52.4 -60.6 -51.6 71.1 5.2 5.3 113 135 A R H X S+ 0 0 92 -4,-2.6 4,-1.9 1,-0.3 -1,-0.2 0.918 109.7 49.9 -43.0 -56.6 67.4 5.7 4.7 114 136 A E H X S+ 0 0 93 -4,-2.1 4,-1.8 -5,-0.2 -1,-0.3 0.816 109.0 53.6 -56.1 -34.2 66.9 2.1 5.6 115 137 A Q H X S+ 0 0 84 -4,-1.4 4,-1.5 -3,-0.4 -2,-0.2 0.887 106.2 49.3 -70.3 -44.3 68.9 2.7 8.7 116 138 A V H X S+ 0 0 0 -4,-2.5 4,-2.7 2,-0.2 5,-0.3 0.827 108.6 58.2 -65.6 -30.0 66.8 5.6 10.0 117 139 A I H X S+ 0 0 26 -4,-1.9 4,-1.7 -5,-0.3 -2,-0.2 0.984 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A I H X S+ 0 0 27 -4,-2.1 4,-2.5 1,-0.2 5,-0.5 0.902 117.5 55.3 -59.1 -41.2 26.9 26.5 13.6 339 361 A F H X S+ 0 0 20 -4,-2.0 4,-2.0 -5,-0.3 -2,-0.2 0.946 112.9 37.2 -59.7 -52.5 25.6 29.8 15.0 340 362 A W H X S+ 0 0 2 -4,-3.1 4,-0.9 2,-0.2 -2,-0.2 0.902 122.2 43.2 -71.2 -38.5 23.1 30.7 12.3 341 363 A I H >X S+ 0 0 3 -4,-2.4 4,-1.2 -5,-0.4 3,-0.7 0.965 118.2 44.1 -70.2 -49.6 21.9 27.1 11.6 342 364 A A H >X S+ 0 0 9 -4,-2.5 4,-1.4 -5,-0.4 3,-0.9 0.949 113.7 51.8 -56.0 -51.9 21.7 26.2 15.3 343 365 A T H 3X S+ 0 0 16 -4,-2.0 4,-1.8 -5,-0.5 -1,-0.3 0.704 99.0 64.3 -57.8 -25.8 20.0 29.4 16.1 344 366 A A H >S+ 0 0 0 0, 0.0 4,-4.3 0, 0.0 5,-1.1 0.905 109.6 57.8 -58.9 -40.3 3.0 28.1 22.4 355 377 A L H 45S+ 0 0 50 -4,-0.5 -2,-0.2 1,-0.2 -3,-0.1 0.870 105.6 49.7 -55.2 -41.4 1.3 25.9 19.8 356 378 A V H <5S+ 0 0 16 -4,-1.9 -1,-0.2 -3,-0.4 78,-0.1 0.863 119.7 37.3 -67.1 -37.2 2.3 22.8 21.7 357 379 A G H <5S- 0 0 4 -4,-1.6 -2,-0.2 76,-0.2 -1,-0.2 0.858 105.8-123.1 -84.7 -38.2 0.9 24.3 25.0 358 380 A G 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34.3 -54.7 -52.7 34.0 19.0 -0.6 629 651 A H H X S+ 0 0 49 -4,-2.5 4,-3.1 -22,-0.2 5,-0.4 0.930 112.6 63.6 -66.5 -46.9 31.9 16.7 1.5 630 652 A G H X S+ 0 0 27 -4,-3.6 4,-2.3 -5,-0.2 5,-0.4 0.846 110.1 37.1 -46.9 -42.3 31.9 19.2 4.3 631 653 A H H X>S+ 0 0 50 -4,-2.8 5,-1.8 2,-0.2 4,-1.2 0.930 113.6 53.7 -79.0 -46.0 29.9 21.7 2.2 632 654 A A H <5S+ 0 0 0 -4,-2.0 -29,-0.3 -5,-0.3 -28,-0.3 0.907 122.3 33.2 -53.5 -42.3 27.7 19.3 0.3 633 655 A A H X>S+ 0 0 15 -4,-3.1 4,-2.7 -30,-0.4 5,-0.9 0.965 121.7 42.8 -80.0 -57.6 26.7 17.9 3.7 634 656 A M H X>S+ 0 0 50 -4,-2.3 5,-2.2 -5,-0.4 4,-0.6 0.972 130.9 23.3 -55.8 -62.5 26.7 20.9 6.1 635 657 A M H <>S+ 0 0 17 -4,-1.2 5,-1.9 -5,-0.4 -3,-0.2 0.928 124.6 54.4 -71.4 -43.7 25.1 23.5 3.8 636 658 A G H 4X S+ 0 0 0 -4,-2.1 3,-2.1 1,-0.2 4,-1.0 0.963 109.3 58.2 -65.0 -52.9 7.9 30.6 10.4 650 672 A L H 3X S+ 0 0 2 -4,-2.4 4,-2.2 1,-0.3 -1,-0.2 0.768 104.3 57.3 -48.4 -25.0 8.2 33.7 8.3 651 673 A R H 3< S+ 0 0 25 -4,-1.2 -1,-0.3 -3,-0.4 -2,-0.2 0.768 103.8 48.7 -78.6 -27.7 5.1 32.5 6.6 652 674 A N H << S+ 0 0 9 -3,-2.1 -1,-0.2 -4,-0.7 -2,-0.2 0.529 119.4 42.2 -86.6 -7.4 3.0 32.3 9.8 653 675 A I H < S+ 0 0 0 -4,-1.0 93,-2.2 -3,-0.2 -2,-0.2 0.761 97.3 75.8-108.2 -37.7 4.2 35.9 10.6 654 676 A V B < S-K 745 0H 5 -4,-2.2 91,-0.2 91,-0.2 5,-0.1 -0.461 91.7-102.1 -77.7 151.1 4.0 37.9 7.3 655 677 A K >> - 0 0 91 89,-2.4 3,-2.4 1,-0.1 4,-0.6 -0.666 32.9-130.9 -73.8 120.7 0.7 39.1 6.0 656 678 A P G >4 S+ 0 0 18 0, 0.0 3,-3.3 0, 0.0 -1,-0.1 0.855 103.2 61.7 -35.1 -61.1 -0.1 36.6 3.2 657 679 A E G 34 S+ 0 0 146 1,-0.3 -2,-0.0 -3,-0.0 -3,-0.0 0.729 105.9 48.0 -41.9 -31.2 -0.9 39.3 0.6 658 680 A A G <4 S+ 0 0 39 -3,-2.4 -1,-0.3 86,-0.2 2,-0.2 0.562 92.3 103.5 -91.2 -8.7 2.6 40.6 0.9 659 681 A W << + 0 0 30 -3,-3.3 2,-0.3 -4,-0.6 82,-0.0 -0.486 41.4 173.3 -78.3 143.5 4.2 37.2 0.6 660 682 A N > - 0 0 88 -2,-0.2 3,-0.5 1,-0.0 4,-0.4 -0.836 19.4-170.2-152.1 108.5 5.9 36.1 -2.7 661 683 A D T 3> S+ 0 0 32 -2,-0.3 4,-1.1 1,-0.2 5,-0.1 0.091 70.3 94.8 -87.6 27.0 7.8 32.8 -3.1 662 684 A K H >> S+ 0 0 125 2,-0.2 4,-1.8 1,-0.2 3,-0.6 0.952 88.2 44.6 -74.6 -55.4 9.1 33.9 -6.5 663 685 A W H <> S+ 0 0 111 -3,-0.5 4,-2.2 1,-0.2 -2,-0.2 0.812 110.5 56.4 -55.9 -33.5 12.3 35.2 -4.9 664 686 A L H 3> S+ 0 0 0 -4,-0.4 4,-2.8 2,-0.2 -1,-0.2 0.843 103.1 53.1 -71.3 -32.3 12.5 32.1 -2.8 665 687 A K H S+ 0 0 8 -4,-2.3 5,-2.3 45,-0.2 4,-0.9 0.847 117.6 46.3 -72.9 -31.0 31.8 24.6 -5.9 679 701 A V H <>S+ 0 0 1 -4,-1.9 5,-3.0 -5,-0.2 -2,-0.2 0.964 123.2 32.5 -71.9 -54.0 31.9 21.0 -4.9 680 702 A V H <5S+ 0 0 83 -4,-3.1 -3,-0.2 -5,-0.2 -2,-0.2 0.885 123.0 43.2 -71.7 -42.7 32.0 19.6 -8.5 681 703 A I H <5S- 0 0 74 -4,-2.4 -3,-0.2 -5,-0.4 -1,-0.2 0.768 134.8 -0.5 -77.5 -27.2 34.0 22.3 -10.3 682 704 A T T X5S+ 0 0 0 -4,-0.9 4,-2.4 -5,-0.4 5,-0.4 0.666 123.6 48.7-128.1 -68.9 36.6 22.9 -7.7 683 705 A L H > S+ 0 0 35 0, 0.0 4,-1.7 0, 0.0 -1,-0.2 0.878 115.9 48.7 -59.3 -37.6 39.0 17.9 -8.7 686 708 A V H X S+ 0 0 0 -4,-2.4 4,-2.8 1,-0.2 5,-0.2 0.921 108.7 56.3 -66.2 -39.3 41.5 19.5 -6.4 687 709 A G H X S+ 0 0 0 -4,-2.1 4,-1.9 -5,-0.4 -62,-0.2 0.884 105.8 49.6 -57.6 -40.4 40.8 16.7 -3.9 688 710 A I H X S+ 0 0 95 -4,-1.9 4,-2.3 2,-0.2 -1,-0.2 0.907 111.8 47.8 -66.6 -40.7 41.7 14.0 -6.4 689 711 A L H X S+ 0 0 65 -4,-1.7 4,-3.0 1,-0.2 -2,-0.2 0.922 112.1 50.1 -64.6 -45.0 45.0 15.7 -7.3 690 712 A Q H X S+ 0 0 3 -4,-2.8 4,-1.4 2,-0.2 -1,-0.2 0.839 112.2 46.5 -64.4 -34.7 45.9 16.2 -3.7 691 713 A M H X S+ 0 0 50 -4,-1.9 4,-2.3 -5,-0.2 -1,-0.2 0.884 114.4 47.9 -74.1 -38.9 45.1 12.5 -2.9 692 714 A K H X S+ 0 0 129 -4,-2.3 4,-1.9 1,-0.2 -2,-0.2 0.912 110.0 53.7 -64.4 -43.5 47.1 11.4 -6.0 693 715 A E H X S+ 0 0 35 -4,-3.0 4,-1.9 1,-0.2 5,-0.4 0.838 110.4 46.3 -60.9 -37.1 50.0 13.7 -4.9 694 716 A A H X S+ 0 0 0 -4,-1.4 4,-2.2 2,-0.2 -1,-0.2 0.930 108.5 55.5 -73.7 -42.9 50.1 12.1 -1.5 695 717 A F H < S+ 0 0 115 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.855 117.9 34.5 -56.5 -37.9 50.0 8.6 -2.9 696 718 A I H < S+ 0 0 79 -4,-1.9 -1,-0.2 2,-0.1 -2,-0.2 0.792 134.1 18.3 -92.7 -27.7 53.0 9.2 -5.1 697 719 A H H < S- 0 0 111 -4,-1.9 -3,-0.2 1,-0.2 -2,-0.2 0.543 114.0 -84.7-119.7 -12.5 55.3 11.6 -3.1 698 720 A G >X - 0 0 2 -4,-2.2 3,-1.0 -5,-0.4 4,-0.9 -0.143 40.2 -88.7 115.9 146.3 54.1 11.4 0.6 699 721 A Y H 3> S+ 0 0 1 -483,-1.8 4,-0.9 1,-0.2 3,-0.5 0.811 122.6 65.4 -57.8 -29.3 51.3 13.1 2.4 700 722 A W H >4 S+ 0 0 76 -484,-0.4 3,-0.6 1,-0.2 4,-0.3 0.898 98.1 54.5 -61.0 -37.9 53.7 15.9 3.3 701 723 A A H <4 S+ 0 0 4 -3,-1.0 3,-0.5 1,-0.2 6,-0.3 0.790 105.1 52.6 -65.1 -30.6 54.0 16.9 -0.4 702 724 A S H 3< S+ 0 0 1 -4,-0.9 -1,-0.2 -3,-0.5 -2,-0.2 0.674 111.6 47.3 -79.2 -18.4 50.2 17.2 -0.7 703 725 A R S << S+ 0 0 8 -4,-0.9 -1,-0.2 -3,-0.6 -2,-0.2 0.333 87.0 103.8-106.3 5.0 50.0 19.6 2.3 704 726 A S S >> S- 0 0 23 -3,-0.5 3,-1.7 -4,-0.3 4,-0.9 -0.577 81.6-119.4 -86.3 152.1 52.8 21.9 1.3 705 727 A P H 3> S+ 0 0 23 0, 0.0 4,-1.3 0, 0.0 -1,-0.1 0.778 111.3 75.2 -60.1 -24.1 51.9 25.3 -0.1 706 728 A S H 3> S+ 0 0 72 1,-0.2 4,-0.7 2,-0.2 3,-0.1 0.851 91.1 53.1 -54.9 -38.2 53.8 24.1 -3.1 707 729 A F H X4 S+ 0 0 2 -3,-1.7 3,-1.0 -6,-0.3 6,-0.2 0.916 106.7 50.6 -65.3 -45.1 50.8 21.9 -4.0 708 730 A L H 3< S+ 0 0 5 -4,-0.9 -1,-0.2 1,-0.2 -2,-0.2 0.726 105.7 60.7 -66.1 -19.8 48.4 24.8 -3.9 709 731 A Q H 3< S+ 0 0 95 -4,-1.3 -1,-0.2 -3,-0.1 -2,-0.2 0.674 72.5 112.7 -83.4 -19.0 50.8 26.7 -6.2 710 732 A Q S S+ 0 0 125 1,-0.2 4,-3.1 2,-0.2 5,-0.3 0.886 109.7 55.5 -52.3 -44.7 49.0 26.1 -12.0 712 734 A V H > S+ 0 0 88 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.913 110.4 45.6 -57.5 -43.7 46.4 23.3 -12.4 713 735 A V H > S+ 0 0 1 -3,-0.3 4,-3.0 -6,-0.2 -2,-0.2 0.968 113.0 50.4 -62.9 -53.1 45.5 23.7 -8.7 714 736 A Q H X S+ 0 0 35 -4,-2.8 4,-3.6 2,-0.2 -2,-0.2 0.869 109.9 48.7 -53.7 -44.1 45.3 27.5 -9.0 715 737 A N H X S+ 0 0 97 -4,-3.1 4,-2.3 2,-0.2 -1,-0.2 0.942 112.7 48.2 -63.4 -44.4 43.1 27.5 -12.1 716 738 A L H < S+ 0 0 40 -4,-2.0 -2,-0.2 -5,-0.3 -1,-0.2 0.925 115.5 46.4 -57.8 -44.8 40.8 25.0 -10.4 717 739 A L H >< S+ 0 0 6 -4,-3.0 3,-1.2 1,-0.2 -2,-0.2 0.904 109.6 54.2 -64.7 -43.7 40.9 27.3 -7.4 718 740 A L H >< S+ 0 0 89 -4,-3.6 3,-1.5 1,-0.2 -2,-0.2 0.874 101.3 57.0 -58.9 -43.4 40.3 30.4 -9.5 719 741 A V T >< S+ 0 0 68 -4,-2.3 3,-0.7 1,-0.3 -1,-0.2 0.407 82.2 86.2 -74.6 4.2 37.1 29.2 -11.2 720 742 A R T <> S+ 0 0 21 -3,-1.2 4,-2.5 1,-0.2 -1,-0.3 0.724 72.5 76.0 -74.5 -20.0 35.4 28.6 -7.9 721 743 A A H <> S+ 0 0 53 -3,-1.5 4,-2.0 -4,-0.2 5,-0.3 0.852 86.1 61.0 -60.9 -33.6 34.4 32.2 -8.0 722 744 A V H X> S+ 0 0 95 -3,-0.7 4,-2.3 1,-0.2 3,-1.0 0.986 114.5 30.6 -57.6 -70.3 31.7 31.5 -10.6 723 745 A P H 3> S+ 0 0 5 0, 0.0 4,-2.5 0, 0.0 -1,-0.2 0.789 117.3 58.9 -59.6 -27.7 29.6 29.1 -8.4 724 746 A D H 3X S+ 0 0 26 -4,-2.5 4,-2.3 2,-0.2 -2,-0.2 0.860 109.0 45.0 -68.0 -32.6 30.7 30.9 -5.2 725 747 A T H < S+ 0 0 0 -4,-2.6 3,-0.9 -5,-0.1 4,-0.4 0.974 114.1 44.8 -69.8 -52.2 14.1 38.3 5.2 739 761 A I H >< S+ 0 0 78 -4,-3.3 2,-2.5 1,-0.3 3,-2.3 0.972 111.6 49.3 -56.8 -61.4 14.9 42.0 5.9 740 762 A K T 3< S+ 0 0 133 -4,-1.7 -1,-0.3 1,-0.3 -2,-0.1 -0.109 97.9 75.8 -75.3 47.0 12.1 43.5 3.9 741 763 A A T X S+ 0 0 5 -2,-2.5 3,-1.3 -3,-0.9 -1,-0.3 0.454 78.0 67.4-125.3 -21.0 9.7 41.1 5.6 742 764 A L G X S+ 0 0 58 -3,-2.3 3,-0.9 -4,-0.4 -2,-0.2 0.752 91.7 67.6 -71.2 -21.2 9.7 43.0 8.9 743 765 A F G 3 S+ 0 0 153 -4,-0.4 -1,-0.3 1,-0.2 -3,-0.1 0.416 106.4 37.5 -78.6 1.5 7.8 45.7 6.9 744 766 A H G < S+ 0 0 84 -3,-1.3 -89,-2.4 2,-0.1 -1,-0.2 0.023 83.4 141.0-141.8 33.0 4.8 43.4 6.4 745 767 A L B < -K 654 0H 42 -3,-0.9 -91,-0.2 -91,-0.2 2,-0.2 -0.380 43.1-133.9 -76.8 153.2 4.5 41.6 9.7 746 768 A R - 0 0 36 -93,-2.2 -1,-0.1 -2,-0.1 -2,-0.1 -0.462 22.0-119.4 -94.6 176.6 1.2 40.9 11.4 747 769 A K - 0 0 170 -2,-0.2 -471,-0.1 1,-0.1 -1,-0.0 -0.916 40.2 -74.3-121.4 148.9 0.6 41.5 15.1 748 770 A P - 0 0 57 0, 0.0 -471,-0.2 0, 0.0 -1,-0.1 0.044 32.5-163.5 -38.2 136.2 -0.3 39.0 17.8 749 771 A T S S+ 0 0 83 -473,-1.7 2,-0.3 1,-0.2 -472,-0.2 0.884 76.3 27.7 -88.4 -52.2 -3.9 37.7 17.8 750 772 A H - 0 0 56 -474,-1.9 -1,-0.2 1,-0.2 5,-0.0 -0.803 64.1-165.0-112.1 153.4 -4.0 36.3 21.3 751 773 A G S S- 0 0 33 -2,-0.3 -391,-0.8 -474,-0.1 -1,-0.2 0.369 77.8 -25.9-102.1-121.2 -2.0 37.4 24.4 752 774 A E S S+ 0 0 99 -393,-0.1 -390,-0.1 -475,-0.1 -475,-0.0 0.092 117.4 110.7 -82.5 27.6 -1.8 35.2 27.5 753 775 A G S S- 0 0 34 1,-0.1 2,-0.4 -394,-0.0 -393,-0.2 0.459 72.5 -82.0 -79.1-144.3 -5.1 33.8 26.2 754 776 A E 0 0 110 -395,-0.1 -395,-0.2 0, 0.0 -1,-0.1 -0.974 360.0 360.0-140.8 126.0 -6.3 30.5 24.7 755 777 A E 0 0 76 -397,-1.7 -481,-0.0 -2,-0.4 0, 0.0 -0.419 360.0 360.0 -77.6 360.0 -6.2 29.1 21.2