==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 02-APR-01 1ICU . COMPND 2 MOLECULE: OXYGEN-INSENSITIVE NAD(P)H NITROREDUCTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR A.L.LOVERING,E.I.HYDE,P.F.SEARLE,S.A.WHITE . 866 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 35138.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 642 74.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 24 2.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 96 11.1 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 . 0 0.0 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 . 61 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 85 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 337 38.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 26 3.0 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 8 0 1 8 4 3 0 0 3 5 0 0 0 0 0 4 0 0 4 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 0 4 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 . 8 4 0 0 0 4 0 4 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 0 0 4 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 D > 0 0 159 0, 0.0 4,-1.6 0, 0.0 3,-0.2 0.000 360.0 360.0 360.0 -40.4 -16.6 9.8 65.0 2 3 A I H > + 0 0 9 1,-0.2 4,-2.3 2,-0.2 5,-0.1 0.811 360.0 60.0 -67.2 -26.6 -13.1 11.2 64.5 3 4 A I H > S+ 0 0 20 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.909 102.4 51.9 -67.4 -40.0 -11.8 7.6 64.6 4 5 A S H > S+ 0 0 64 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.913 109.0 51.2 -60.4 -41.4 -13.9 6.7 61.7 5 6 A V H X S+ 0 0 28 -4,-1.6 4,-1.9 1,-0.2 -2,-0.2 0.935 110.1 49.4 -60.5 -47.0 -12.5 9.6 59.8 6 7 A A H < S+ 0 0 3 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.864 114.6 43.8 -61.6 -38.0 -9.0 8.5 60.6 7 8 A L H < S+ 0 0 74 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.734 116.6 46.4 -80.7 -23.3 -9.6 4.9 59.5 8 9 A K H < S+ 0 0 167 -4,-1.9 -2,-0.2 -5,-0.2 -1,-0.2 0.691 89.4 94.6 -93.0 -22.2 -11.4 5.9 56.3 9 10 A R < + 0 0 25 -4,-1.9 2,-0.3 -5,-0.2 150,-0.1 -0.264 51.9 176.5 -67.1 159.5 -9.1 8.6 54.9 10 11 A H - 0 0 25 150,-0.2 2,-0.8 194,-0.0 150,-0.6 -0.984 40.2 -89.8-158.2 161.7 -6.5 7.6 52.3 11 12 A S B -a 160 0A 29 -2,-0.3 150,-0.2 188,-0.1 2,-0.2 -0.699 47.7-134.3 -79.5 110.8 -3.8 9.1 50.1 12 13 A T - 0 0 0 148,-2.2 3,-0.1 -2,-0.8 -1,-0.0 -0.468 20.7-171.8 -69.1 131.1 -5.6 9.9 46.8 13 14 A K S S+ 0 0 70 1,-0.3 2,-0.3 -2,-0.2 -1,-0.1 0.622 72.3 22.7 -98.1 -16.4 -3.7 8.8 43.7 14 15 A A - 0 0 19 180,-0.2 180,-2.2 59,-0.1 2,-0.3 -0.963 68.2-154.4-153.4 133.2 -5.9 10.5 41.1 15 16 A F B -G 193 0B 6 -2,-0.3 2,-0.9 178,-0.3 178,-0.3 -0.778 23.6-118.3-110.6 154.5 -8.4 13.5 41.3 16 17 A D > - 0 0 45 176,-3.0 3,-2.3 -2,-0.3 176,-0.3 -0.805 22.2-154.8 -90.5 104.6 -11.4 14.4 39.3 17 18 A A T 3 S+ 0 0 47 -2,-0.9 -1,-0.1 1,-0.3 176,-0.0 0.615 89.8 58.4 -56.6 -15.5 -10.5 17.7 37.7 18 19 A S T 3 S+ 0 0 96 1,-0.1 2,-0.7 2,-0.0 -1,-0.3 0.457 87.7 84.7 -95.4 -2.6 -14.1 18.7 37.4 19 20 A K < + 0 0 100 -3,-2.3 173,-0.4 173,-0.2 59,-0.2 -0.892 60.7 179.4-105.1 112.2 -14.9 18.4 41.1 20 21 A K - 0 0 88 -2,-0.7 2,-0.1 171,-0.1 171,-0.1 -0.651 33.7 -96.0-108.1 164.9 -14.0 21.6 43.1 21 22 A L - 0 0 15 -2,-0.2 -1,-0.1 169,-0.2 171,-0.0 -0.485 44.9-109.7 -74.1 149.7 -14.3 22.5 46.7 22 23 A T > - 0 0 68 -2,-0.1 4,-2.5 1,-0.1 5,-0.2 -0.333 33.6-104.1 -72.0 165.0 -17.4 24.5 47.6 23 24 A P H > S+ 0 0 118 0, 0.0 4,-1.4 0, 0.0 5,-0.2 0.923 124.1 51.2 -56.2 -43.5 -16.8 28.2 48.5 24 25 A E H > S+ 0 0 119 1,-0.2 4,-2.7 2,-0.2 3,-0.5 0.938 109.4 48.2 -58.3 -51.0 -17.3 27.3 52.2 25 26 A Q H > S+ 0 0 30 1,-0.3 4,-2.5 2,-0.2 5,-0.2 0.895 107.0 56.9 -59.3 -40.5 -14.8 24.4 52.1 26 27 A A H X S+ 0 0 21 -4,-2.5 4,-0.6 1,-0.2 -1,-0.3 0.846 112.2 42.3 -60.7 -32.5 -12.2 26.6 50.3 27 28 A E H X S+ 0 0 86 -4,-1.4 4,-1.5 -3,-0.5 3,-0.3 0.866 110.8 57.1 -80.1 -37.2 -12.5 29.0 53.3 28 29 A Q H X S+ 0 0 27 -4,-2.7 4,-1.8 1,-0.2 -2,-0.2 0.866 101.1 54.7 -62.1 -39.0 -12.5 26.2 55.8 29 30 A I H X S+ 0 0 0 -4,-2.5 4,-1.6 1,-0.2 -1,-0.2 0.828 105.9 53.4 -68.4 -26.9 -9.2 24.7 54.7 30 31 A K H X S+ 0 0 20 -4,-0.6 4,-2.3 -3,-0.3 -1,-0.2 0.876 105.9 52.7 -72.6 -35.8 -7.5 28.1 55.1 31 32 A T H X S+ 0 0 26 -4,-1.5 4,-2.6 1,-0.2 -2,-0.2 0.893 107.3 53.2 -63.0 -39.9 -8.8 28.3 58.7 32 33 A L H < S+ 0 0 1 -4,-1.8 4,-0.5 2,-0.2 -1,-0.2 0.901 109.0 49.1 -60.8 -44.9 -7.3 24.8 59.3 33 34 A L H >< S+ 0 0 0 -4,-1.6 3,-0.7 1,-0.2 -2,-0.2 0.930 114.8 44.5 -60.5 -48.1 -3.9 26.1 58.1 34 35 A Q H 3< S+ 0 0 27 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.877 111.1 51.0 -66.5 -43.1 -4.0 29.2 60.3 35 36 A Y T 3< S+ 0 0 59 -4,-2.6 -1,-0.2 -5,-0.2 -2,-0.2 0.348 74.5 123.0 -86.2 7.6 -5.2 27.6 63.5 36 37 A S < - 0 0 0 -3,-0.7 109,-0.1 -4,-0.5 7,-0.1 -0.353 64.2-116.7 -64.8 143.9 -2.7 24.7 63.9 37 38 A P - 0 0 7 0, 0.0 2,-0.3 0, 0.0 111,-0.1 -0.292 35.4-179.0 -76.0 170.8 -0.7 24.8 67.2 38 39 A S > - 0 0 17 342,-0.1 3,-2.7 106,-0.1 100,-0.1 -0.948 41.3 -71.6-165.9 151.9 3.1 25.3 67.2 39 40 A S G > S- 0 0 24 1,-0.3 3,-2.2 -2,-0.3 4,-0.1 -0.280 120.1 -7.9 -53.1 127.8 5.9 25.5 69.8 40 41 A T G 3 S- 0 0 40 1,-0.3 -1,-0.3 2,-0.1 80,-0.1 0.626 118.3 -79.9 56.0 16.2 5.6 28.8 71.7 41 42 A N G < S+ 0 0 19 -3,-2.7 -1,-0.3 1,-0.1 -2,-0.2 0.876 86.7 154.5 59.3 37.2 2.9 29.7 69.1 42 43 A S < - 0 0 2 -3,-2.2 3,-0.1 2,-0.1 -2,-0.1 0.751 29.2-165.0 -66.8 -28.5 5.9 30.5 66.8 43 44 A Q - 0 0 2 1,-0.2 2,-2.0 -4,-0.1 -5,-0.1 0.863 10.5-178.8 40.1 54.3 3.9 29.8 63.6 44 45 A P + 0 0 0 0, 0.0 42,-1.9 0, 0.0 2,-0.3 -0.278 42.6 97.1 -78.8 54.7 7.1 29.7 61.6 45 46 A W E -B 85 0A 1 -2,-2.0 2,-0.3 40,-0.2 40,-0.2 -0.863 51.9-160.3-143.7 170.7 5.3 29.1 58.3 46 47 A H E -B 84 0A 14 38,-1.7 38,-2.2 -2,-0.3 2,-0.4 -0.973 17.0-151.2-150.0 140.3 3.8 30.4 55.1 47 48 A F E -Bc 83 431A 0 383,-2.9 385,-3.0 -2,-0.3 2,-0.6 -0.944 5.4-160.0-121.7 137.3 1.2 28.7 52.8 48 49 A I E -Bc 82 432A 3 34,-1.9 34,-3.1 -2,-0.4 2,-0.7 -0.967 10.5-164.9-112.7 119.5 0.7 29.0 49.1 49 50 A V E -Bc 81 433A 4 383,-2.7 385,-1.9 -2,-0.6 2,-0.6 -0.906 4.0-164.6-109.8 105.9 -2.8 27.9 48.1 50 51 A A E +B 80 0A 0 30,-3.2 30,-2.4 -2,-0.7 383,-0.1 -0.806 27.5 148.2 -93.5 119.7 -3.1 27.3 44.3 51 52 A S + 0 0 49 -2,-0.6 2,-0.2 28,-0.2 -1,-0.1 0.519 49.3 81.1-124.9 -15.6 -6.6 27.2 43.0 52 53 A T S > S- 0 0 49 1,-0.1 4,-2.7 0, 0.0 5,-0.3 -0.576 83.9-118.8 -91.4 158.5 -6.3 28.6 39.4 53 54 A E H > S+ 0 0 101 1,-0.2 4,-1.5 -2,-0.2 -1,-0.1 0.884 116.8 51.1 -63.3 -34.7 -5.2 26.5 36.5 54 55 A E H > S+ 0 0 131 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.901 111.9 45.9 -68.2 -42.8 -2.2 28.9 36.1 55 56 A G H > S+ 0 0 2 379,-0.3 4,-1.9 2,-0.2 5,-0.2 0.940 111.3 50.1 -66.2 -48.3 -1.2 28.6 39.7 56 57 A K H X S+ 0 0 0 -4,-2.7 4,-2.4 1,-0.2 -1,-0.2 0.834 108.4 56.3 -59.2 -31.7 -1.5 24.8 39.9 57 58 A A H X S+ 0 0 39 -4,-1.5 4,-0.7 -5,-0.3 -1,-0.2 0.936 104.6 51.2 -64.9 -46.9 0.7 24.8 36.8 58 59 A R H >< S+ 0 0 90 -4,-1.8 3,-0.6 1,-0.2 -2,-0.2 0.881 113.6 44.0 -58.2 -41.8 3.4 26.8 38.5 59 60 A V H >< S+ 0 0 0 -4,-1.9 3,-1.9 1,-0.2 -1,-0.2 0.905 106.8 60.5 -70.7 -40.8 3.4 24.4 41.5 60 61 A A H >< S+ 0 0 4 -4,-2.4 3,-1.3 1,-0.3 -1,-0.2 0.607 84.6 79.2 -63.0 -13.4 3.3 21.3 39.2 61 62 A K T << S+ 0 0 119 -4,-0.7 -1,-0.3 -3,-0.6 3,-0.3 0.739 85.2 62.2 -67.5 -20.7 6.6 22.4 37.6 62 63 A S T < S+ 0 0 0 -3,-1.9 105,-2.5 1,-0.2 2,-0.9 0.637 84.9 78.1 -79.6 -13.4 8.4 20.9 40.7 63 64 A A S < S+ 0 0 1 -3,-1.3 8,-0.4 103,-0.2 -1,-0.2 -0.321 72.3 110.7 -92.2 52.0 7.0 17.4 40.0 64 65 A A > + 0 0 57 -2,-0.9 3,-3.0 -3,-0.3 4,-0.2 0.010 52.7 40.8-101.1-150.4 9.6 16.7 37.2 65 66 A G G > S- 0 0 66 1,-0.3 3,-1.1 2,-0.2 -2,-0.0 -0.089 134.1 -18.2 45.1-135.1 12.5 14.2 37.2 66 67 A N G 3 S+ 0 0 123 1,-0.2 -1,-0.3 2,-0.1 -2,-0.1 0.002 133.3 74.2 -88.2 26.8 11.6 10.9 38.8 67 68 A Y G X> + 0 0 41 -3,-3.0 3,-2.8 1,-0.1 4,-0.6 0.207 55.5 110.1-117.0 4.8 8.7 12.8 40.5 68 69 A V H X> + 0 0 88 -3,-1.1 3,-0.9 1,-0.3 4,-0.6 0.758 64.7 74.6 -52.8 -25.0 6.5 13.0 37.4 69 70 A F H 34 S+ 0 0 107 1,-0.2 -1,-0.3 2,-0.1 4,-0.2 0.671 98.0 46.7 -63.7 -15.4 4.2 10.5 39.0 70 71 A N H X> S+ 0 0 7 -3,-2.8 4,-1.3 95,-0.2 3,-0.6 0.601 88.7 86.6-100.3 -15.1 3.0 13.3 41.3 71 72 A E H XX S+ 0 0 85 -3,-0.9 4,-1.4 -4,-0.6 3,-0.5 0.898 86.8 51.1 -52.2 -49.9 2.5 15.9 38.5 72 73 A R H 3X S+ 0 0 153 -4,-0.6 4,-2.3 1,-0.2 -1,-0.2 0.797 103.9 58.5 -61.6 -30.5 -1.1 14.9 37.7 73 74 A K H <> S+ 0 0 14 -3,-0.6 4,-1.3 1,-0.2 -1,-0.2 0.872 107.6 47.9 -66.3 -36.2 -2.2 15.0 41.3 74 75 A M H << S+ 0 0 0 -4,-1.3 -2,-0.2 -3,-0.5 -1,-0.2 0.791 114.9 44.3 -75.0 -29.9 -1.1 18.7 41.4 75 76 A L H < S+ 0 0 32 -4,-1.4 -2,-0.2 1,-0.1 -1,-0.2 0.841 116.6 42.6 -84.6 -34.9 -2.9 19.6 38.1 76 77 A D H < S+ 0 0 33 -4,-2.3 -2,-0.2 -5,-0.2 -3,-0.1 0.735 89.2 97.7 -86.0 -24.4 -6.2 17.8 38.7 77 78 A A S < S- 0 0 0 -4,-1.3 114,-0.2 -5,-0.2 3,-0.1 -0.272 75.4-128.0 -64.2 152.7 -6.9 18.6 42.3 78 79 A S S S+ 0 0 1 112,-0.7 2,-0.3 -59,-0.2 113,-0.2 0.969 91.9 13.6 -63.0 -54.8 -9.3 21.5 43.1 79 80 A H E - D 0 190A 25 111,-2.4 111,-3.6 -23,-0.0 2,-0.4 -0.944 66.4-158.8-125.5 145.8 -6.9 23.2 45.5 80 81 A V E -BD 50 189A 0 -30,-2.4 -30,-3.2 -2,-0.3 2,-0.5 -0.982 8.0-158.7-128.9 121.4 -3.2 22.7 46.1 81 82 A V E -BD 49 188A 0 107,-2.1 107,-3.0 -2,-0.4 2,-0.6 -0.862 2.4-158.5-103.8 126.8 -1.5 23.8 49.3 82 83 A V E -BD 48 187A 0 -34,-3.1 -34,-1.9 -2,-0.5 2,-0.6 -0.912 11.5-150.6-103.8 117.8 2.3 24.3 49.5 83 84 A F E -BD 47 186A 0 103,-3.1 102,-2.8 -2,-0.6 103,-1.2 -0.801 20.4-179.2 -90.7 119.8 3.6 24.2 53.1 84 85 A C E -BD 46 184A 1 -38,-2.2 -38,-1.7 -2,-0.6 2,-0.3 -0.890 13.7-153.6-120.8 150.9 6.7 26.3 53.7 85 86 A A E -BD 45 183A 2 98,-2.1 98,-1.3 -2,-0.3 -40,-0.2 -0.903 29.5-101.7-121.4 150.3 8.8 27.0 56.8 86 87 A K E - D 0 182A 16 -42,-1.9 96,-0.3 -2,-0.3 3,-0.1 -0.301 22.3-141.5 -63.2 153.5 11.0 30.0 57.7 87 88 A T S S+ 0 0 69 94,-1.7 2,-0.3 1,-0.3 48,-0.2 0.653 83.8 12.6 -92.0 -18.3 14.7 29.5 57.0 88 89 A A S S- 0 0 49 93,-0.4 2,-1.0 46,-0.1 -1,-0.3 -0.980 74.9-120.0-156.6 144.2 15.7 31.4 60.2 89 90 A M - 0 0 7 -2,-0.3 2,-0.2 -3,-0.1 45,-0.0 -0.779 38.7-169.8 -91.3 103.1 13.9 32.6 63.3 90 91 A D > - 0 0 59 -2,-1.0 4,-1.5 1,-0.1 3,-0.5 -0.578 32.6-119.2 -92.8 154.6 14.4 36.4 63.4 91 92 A D H > S+ 0 0 88 1,-0.2 4,-2.1 -2,-0.2 5,-0.2 0.792 111.0 63.9 -62.4 -29.0 13.6 38.8 66.2 92 93 A V H > S+ 0 0 112 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.921 103.7 47.4 -61.7 -42.5 11.1 40.7 64.0 93 94 A W H > S+ 0 0 19 -3,-0.5 4,-2.5 2,-0.2 -1,-0.2 0.899 109.3 53.3 -65.5 -40.9 9.0 37.5 63.8 94 95 A L H X S+ 0 0 2 -4,-1.5 4,-1.9 1,-0.2 -1,-0.2 0.889 111.2 46.9 -60.4 -38.9 9.2 37.0 67.6 95 96 A K H X S+ 0 0 96 -4,-2.1 4,-2.4 2,-0.2 5,-0.2 0.908 108.9 55.0 -68.5 -42.8 8.0 40.6 68.1 96 97 A L H X S+ 0 0 60 -4,-2.4 4,-2.0 1,-0.2 -2,-0.2 0.926 109.4 47.9 -55.1 -47.8 5.2 40.0 65.5 97 98 A V H X S+ 0 0 0 -4,-2.5 4,-2.4 2,-0.2 -2,-0.2 0.931 113.6 43.3 -62.1 -50.6 3.9 37.0 67.4 98 99 A V H X S+ 0 0 1 -4,-1.9 4,-2.0 1,-0.2 -1,-0.2 0.865 113.1 53.9 -67.4 -32.7 3.8 38.5 70.9 99 100 A D H X S+ 0 0 63 -4,-2.4 4,-2.7 2,-0.2 -1,-0.2 0.886 109.6 48.2 -67.3 -37.0 2.3 41.7 69.6 100 101 A Q H X S+ 0 0 42 -4,-2.0 4,-2.4 -5,-0.2 -2,-0.2 0.906 109.9 51.0 -69.2 -41.5 -0.4 39.7 67.9 101 102 A E H <>S+ 0 0 7 -4,-2.4 5,-2.4 2,-0.2 6,-0.3 0.867 112.0 49.0 -63.2 -33.4 -1.1 37.8 71.2 102 103 A D H ><5S+ 0 0 66 -4,-2.0 3,-2.0 3,-0.2 5,-0.3 0.942 109.6 49.9 -69.2 -47.9 -1.2 41.1 72.9 103 104 A A H 3<5S+ 0 0 79 -4,-2.7 -2,-0.2 1,-0.3 -1,-0.2 0.858 107.7 55.4 -58.9 -35.1 -3.7 42.5 70.3 104 105 A D T 3<5S- 0 0 58 -4,-2.4 -1,-0.3 -5,-0.1 -2,-0.2 0.472 119.0-114.6 -78.0 -0.9 -5.8 39.4 70.8 105 106 A G T < 5S+ 0 0 43 -3,-2.0 -3,-0.2 -5,-0.1 -2,-0.1 0.807 71.8 136.1 75.6 33.5 -5.9 40.1 74.5 106 107 A R < + 0 0 48 -5,-2.4 2,-0.5 314,-0.1 -4,-0.2 0.556 58.8 73.5 -87.0 -6.4 -4.0 37.2 76.0 107 108 A F - 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0 0 0 -3,-0.7 109,-0.1 -4,-0.4 7,-0.1 -0.402 63.3-116.1 -68.2 146.1 -3.9 30.3 118.9 690 38 D P + 0 0 8 0, 0.0 2,-0.3 0, 0.0 111,-0.1 -0.284 36.2 178.3 -77.0 171.3 -5.5 30.3 115.4 691 39 D S > - 0 0 18 -94,-0.1 3,-2.6 5,-0.1 2,-0.1 -0.946 42.1 -69.8-168.1 153.7 -9.3 30.2 114.9 692 40 D S G > S- 0 0 25 1,-0.3 3,-2.1 -2,-0.3 4,-0.1 -0.305 120.0 -9.5 -55.3 124.7 -11.7 30.2 112.0 693 41 D T G 3 S- 0 0 40 1,-0.3 -1,-0.3 2,-0.1 80,-0.1 0.631 117.9 -79.7 58.6 15.7 -11.7 33.7 110.3 694 42 D N G < S+ 0 0 18 -3,-2.6 -1,-0.3 1,-0.1 -2,-0.2 0.829 86.3 153.9 61.5 33.6 -9.6 34.7 113.3 695 43 D S < - 0 0 4 -3,-2.1 3,-0.1 2,-0.1 -2,-0.1 0.733 29.7-164.6 -64.8 -26.5 -12.8 34.9 115.3 696 44 D Q - 0 0 3 1,-0.2 2,-1.9 -4,-0.1 -1,-0.1 0.872 11.0-178.7 37.5 55.8 -11.1 34.3 118.6 697 45 D P + 0 0 0 0, 0.0 42,-1.8 0, 0.0 2,-0.3 -0.307 41.6 98.4 -80.4 57.2 -14.6 33.6 120.2 698 46 D W E - X 0 738G 1 -2,-1.9 2,-0.3 40,-0.2 40,-0.2 -0.906 51.6-160.3-145.6 167.1 -13.1 33.0 123.7 699 47 D H E - X 0 737G 27 38,-1.8 38,-2.4 -2,-0.3 2,-0.4 -0.986 17.8-151.3-145.1 141.8 -12.3 34.1 127.2 700 48 D F E -vX 648 736G 1 -53,-3.0 -51,-2.7 -2,-0.3 2,-0.6 -0.934 5.6-158.0-120.8 141.7 -9.8 32.7 129.6 701 49 D I E -vX 649 735G 8 34,-1.7 34,-2.4 -2,-0.4 2,-0.8 -0.961 10.6-167.2-116.0 112.5 -9.8 32.6 133.4 702 50 D V E -vX 650 734G 3 -53,-3.2 -51,-2.2 -2,-0.6 2,-0.5 -0.861 5.8-170.9-106.1 104.6 -6.3 32.1 134.8 703 51 D A E + X 0 733G 0 30,-2.7 30,-2.9 -2,-0.8 -53,-0.1 -0.820 24.4 147.4 -96.3 126.2 -6.4 31.3 138.5 704 52 D S + 0 0 48 -2,-0.5 2,-0.2 28,-0.2 -1,-0.1 0.538 47.9 83.7-130.3 -20.9 -3.1 31.3 140.5 705 53 D T S > S- 0 0 68 1,-0.1 4,-2.8 -54,-0.0 5,-0.3 -0.537 85.8-115.1 -84.6 156.1 -3.9 32.4 144.0 706 54 D E H > S+ 0 0 131 1,-0.2 4,-1.3 2,-0.2 -1,-0.1 0.897 118.9 49.4 -56.8 -39.7 -5.2 30.0 146.6 707 55 D E H > S+ 0 0 149 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.935 110.9 49.1 -65.1 -46.1 -8.5 31.9 146.6 708 56 D G H > S+ 0 0 1 -57,-0.5 4,-1.4 1,-0.2 3,-0.4 0.943 111.4 47.5 -58.3 -50.9 -8.8 31.9 142.9 709 57 D K H X S+ 0 0 2 -4,-2.8 4,-2.3 1,-0.2 -1,-0.2 0.762 107.7 58.9 -62.6 -26.3 -8.2 28.2 142.5 710 58 D A H < S+ 0 0 46 -4,-1.3 4,-0.4 -5,-0.3 -1,-0.2 0.873 101.9 52.6 -71.3 -37.6 -10.7 27.6 145.2 711 59 D R H >< S+ 0 0 72 -4,-1.6 3,-0.5 -3,-0.4 -2,-0.2 0.875 113.4 44.4 -65.6 -37.4 -13.5 29.3 143.3 712 60 D V H >< S+ 0 0 0 -4,-1.4 3,-2.3 1,-0.2 4,-0.3 0.921 105.2 60.4 -72.3 -45.2 -12.8 27.1 140.3 713 61 D A G >< S+ 0 0 3 -4,-2.3 3,-0.9 1,-0.3 -1,-0.2 0.555 83.4 82.6 -61.9 -6.8 -12.4 23.9 142.2 714 62 D K G < S+ 0 0 119 -3,-0.5 -1,-0.3 -4,-0.4 -2,-0.2 0.772 84.8 60.4 -67.7 -23.1 -16.0 24.4 143.4 715 63 D S G < S+ 0 0 0 -3,-2.3 105,-2.0 1,-0.2 2,-1.9 0.680 80.3 82.6 -76.9 -19.9 -17.0 22.8 140.0 716 64 D A S < S+ 0 0 0 -3,-0.9 8,-0.2 -4,-0.3 -1,-0.2 -0.221 74.5 125.1 -80.1 49.3 -15.2 19.6 140.8 717 65 D A > + 0 0 44 -2,-1.9 3,-2.6 -3,-0.1 5,-0.1 -0.322 54.2 10.3 -99.1-177.5 -18.3 18.6 142.7 718 66 D G G > S- 0 0 68 1,-0.3 3,-1.1 2,-0.2 -2,-0.0 -0.212 137.3 -2.7 52.2-123.6 -20.6 15.6 142.5 719 67 D N G > S+ 0 0 106 1,-0.2 3,-0.5 2,-0.1 -1,-0.3 0.661 131.5 67.5 -73.4 -15.0 -19.2 12.8 140.3 720 68 D Y G X + 0 0 40 -3,-2.6 3,-2.3 1,-0.2 -1,-0.2 0.250 59.7 109.7 -90.9 9.5 -16.3 15.1 139.6 721 69 D V G X + 0 0 86 -3,-1.1 3,-2.1 1,-0.3 4,-0.5 0.796 65.6 73.9 -55.0 -29.3 -14.7 15.2 143.1 722 70 D F G < S+ 0 0 107 -3,-0.5 -1,-0.3 1,-0.3 4,-0.2 0.607 96.6 49.9 -62.0 -11.2 -11.8 13.1 141.6 723 71 D N G <> S+ 0 0 7 -3,-2.3 4,-1.2 95,-0.2 -1,-0.3 0.333 84.0 91.6-108.2 4.5 -10.6 16.3 139.9 724 72 D E H X> S+ 0 0 80 -3,-2.1 4,-2.0 -8,-0.2 3,-0.5 0.955 84.6 49.3 -65.9 -51.8 -10.7 18.6 142.9 725 73 D R H 3> S+ 0 0 149 -4,-0.5 4,-3.3 1,-0.2 5,-0.3 0.897 105.4 60.0 -53.6 -44.1 -7.1 18.1 144.1 726 74 D K H 3> S+ 0 0 15 1,-0.2 4,-1.2 -4,-0.2 -1,-0.2 0.880 109.4 42.1 -52.1 -43.8 -5.8 18.7 140.5 727 75 D M H << S+ 0 0 0 -4,-1.2 -1,-0.2 -3,-0.5 -2,-0.2 0.841 117.7 47.2 -73.7 -34.9 -7.3 22.2 140.5 728 76 D L H < S+ 0 0 29 -4,-2.0 -2,-0.2 1,-0.2 -3,-0.2 0.900 115.4 41.4 -74.6 -42.7 -6.2 22.9 144.0 729 77 D D H < S+ 0 0 31 -4,-3.3 -2,-0.2 -5,-0.2 -3,-0.2 0.701 92.2 95.9 -82.4 -21.3 -2.5 21.8 143.9 730 78 D A S < S- 0 0 0 -4,-1.2 114,-0.2 -5,-0.3 3,-0.2 -0.182 74.1-126.9 -66.7 163.4 -1.5 23.1 140.4 731 79 D S S S+ 0 0 2 112,-1.4 2,-0.4 1,-0.3 113,-0.2 0.960 91.6 12.7 -75.3 -56.5 0.3 26.4 140.0 732 80 D H E - Y 0 843G 26 111,-1.9 111,-2.5 2,-0.0 2,-0.6 -0.994 67.1-160.7-128.3 126.3 -2.0 28.0 137.4 733 81 D V E -XY 703 842G 0 -30,-2.9 -30,-2.7 -2,-0.4 2,-0.5 -0.932 10.5-158.3-109.9 116.9 -5.4 26.7 136.5 734 82 D V E -XY 702 841G 0 107,-2.4 107,-3.1 -2,-0.6 2,-0.6 -0.819 3.8-157.4 -99.8 129.6 -6.8 28.0 133.1 735 83 D V E -XY 701 840G 2 -34,-2.4 -34,-1.7 -2,-0.5 2,-0.6 -0.923 10.3-150.7-108.1 113.1 -10.5 27.9 132.4 736 84 D F E -XY 700 839G 0 103,-2.7 102,-2.7 -2,-0.6 103,-1.3 -0.738 20.6-178.4 -84.5 118.8 -11.3 27.9 128.7 737 85 D C E -XY 699 837G 0 -38,-2.4 -38,-1.8 -2,-0.6 2,-0.3 -0.886 13.7-151.1-119.8 151.1 -14.6 29.6 127.9 738 86 D A E -XY 698 836G 2 98,-2.2 98,-1.3 -2,-0.3 -40,-0.2 -0.904 28.8-101.9-120.6 148.8 -16.5 30.2 124.6 739 87 D K E - Y 0 835G 10 -42,-1.8 96,-0.3 -2,-0.3 3,-0.1 -0.321 23.6-138.9 -62.3 152.0 -18.8 33.0 123.7 740 88 D T S S+ 0 0 59 94,-1.9 2,-0.3 1,-0.3 -1,-0.1 0.729 82.7 7.9 -86.2 -23.7 -22.5 31.9 123.8 741 89 D A S S- 0 0 53 93,-0.4 2,-0.7 46,-0.1 -1,-0.3 -0.977 75.6-115.4-157.4 143.0 -23.4 33.8 120.6 742 90 D M - 0 0 15 -2,-0.3 2,-0.2 -3,-0.1 45,-0.1 -0.728 38.2-173.8 -85.5 116.5 -21.6 35.5 117.8 743 91 D D > - 0 0 64 -2,-0.7 4,-1.6 1,-0.1 3,-0.4 -0.709 34.2-120.4-108.7 161.0 -22.5 39.2 117.7 744 92 D D H > S+ 0 0 88 -2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.741 109.7 63.8 -71.0 -24.4 -21.5 42.0 115.2 745 93 D V H > S+ 0 0 115 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.866 106.5 45.8 -66.4 -33.9 -19.8 44.1 117.9 746 94 D W H > S+ 0 0 18 -3,-0.4 4,-2.4 2,-0.2 -2,-0.2 0.895 110.5 52.2 -74.6 -41.4 -17.3 41.3 118.3 747 95 D L H X S+ 0 0 2 -4,-1.6 4,-2.2 1,-0.2 5,-0.2 0.930 111.9 47.0 -59.5 -44.0 -16.9 40.9 114.5 748 96 D K H X S+ 0 0 122 -4,-2.6 4,-2.5 1,-0.2 5,-0.2 0.901 108.9 55.5 -63.1 -41.6 -16.2 44.6 114.3 749 97 D L H X S+ 0 0 56 -4,-1.8 4,-1.6 1,-0.2 -2,-0.2 0.923 109.3 46.9 -56.4 -47.8 -13.8 44.3 117.2 750 98 D V H X S+ 0 0 1 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.937 114.4 43.8 -62.1 -51.9 -11.8 41.6 115.4 751 99 D V H X S+ 0 0 4 -4,-2.2 4,-2.0 1,-0.2 -1,-0.2 0.870 112.0 53.8 -65.6 -35.7 -11.5 43.3 112.0 752 100 D D H X S+ 0 0 51 -4,-2.5 4,-2.1 -5,-0.2 -1,-0.2 0.858 108.9 50.6 -66.1 -33.2 -10.7 46.7 113.6 753 101 D Q H X S+ 0 0 43 -4,-1.6 4,-1.9 -5,-0.2 -2,-0.2 0.918 107.8 51.2 -70.1 -43.8 -7.9 45.0 115.4 754 102 D E H <>S+ 0 0 8 -4,-2.2 5,-2.1 1,-0.2 4,-0.3 0.885 111.9 48.4 -60.2 -37.5 -6.5 43.4 112.3 755 103 D D H ><5S+ 0 0 68 -4,-2.0 3,-1.3 1,-0.2 -1,-0.2 0.903 108.5 53.1 -68.9 -41.0 -6.5 46.8 110.7 756 104 D A H 3<5S+ 0 0 77 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.820 107.5 53.3 -62.5 -31.0 -4.8 48.4 113.7 757 105 D D T 3<5S- 0 0 64 -4,-1.9 -1,-0.3 -5,-0.1 -2,-0.2 0.499 120.9-106.8 -83.7 -5.4 -2.1 45.7 113.3 758 106 D G T < 5S+ 0 0 45 -3,-1.3 -3,-0.2 -4,-0.3 -2,-0.1 0.738 76.5 131.6 90.0 25.8 -1.4 46.5 109.7 759 107 D R < + 0 0 51 -5,-2.1 2,-0.5 -122,-0.1 -4,-0.2 0.661 58.9 70.3 -83.8 -15.6 -2.9 43.6 107.8 760 108 D F - 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0 0 57 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.369 37.0-109.0 -69.8 151.4 3.4 3.8 129.2 857 205 D K - 0 0 44 -197,-0.2 2,-0.4 -2,-0.0 -194,-0.0 -0.538 33.3-153.3 -79.9 149.3 1.3 5.9 126.7 858 206 D S + 0 0 2 -2,-0.2 2,-0.3 -388,-0.1 -322,-0.1 -0.983 21.9 157.7-132.5 128.3 -1.4 4.1 124.8 859 207 D R - 0 0 23 -2,-0.4 3,-0.1 -324,-0.2 -389,-0.1 -0.988 44.7 -97.7-143.5 149.8 -2.9 4.8 121.4 860 208 D L - 0 0 0 -2,-0.3 -328,-0.0 -391,-0.2 -382,-0.0 -0.290 53.9 -93.4 -62.4 151.4 -4.8 2.8 118.8 861 209 D P >> - 0 0 35 0, 0.0 4,-1.6 0, 0.0 3,-1.5 -0.318 26.9-121.7 -66.1 151.1 -2.6 1.6 115.8 862 210 D Q H 3> S+ 0 0 41 1,-0.3 4,-2.6 2,-0.2 -2,-0.1 0.745 108.5 70.9 -67.3 -21.6 -2.4 3.8 112.7 863 211 D N H 34 S+ 0 0 136 1,-0.2 -1,-0.3 2,-0.2 -3,-0.0 0.641 106.8 38.6 -70.0 -11.0 -3.7 0.8 110.6 864 212 D I H <4 S+ 0 0 59 -3,-1.5 -2,-0.2 3,-0.0 -1,-0.2 0.807 126.8 31.3-101.1 -45.7 -7.1 1.4 112.3 865 213 D T H < S+ 0 0 3 -4,-1.6 -383,-2.9 -384,-0.1 2,-0.4 0.577 112.1 61.1 -92.9 -11.4 -7.2 5.2 112.5 866 214 D L E < -q 482 0E 18 -4,-2.6 2,-0.4 -385,-0.2 -383,-0.2 -0.963 49.9-175.0-131.1 132.9 -5.3 6.3 109.4 867 215 D T E -q 483 0E 62 -385,-2.8 -383,-2.9 -2,-0.4 2,-0.5 -0.975 14.4-150.6-121.3 128.3 -5.7 5.8 105.6 868 216 D E E q 484 0E 119 -2,-0.4 -383,-0.2 -385,-0.2 -385,-0.1 -0.874 360.0 360.0-100.1 125.1 -3.1 7.0 103.1 869 217 D V 0 0 37 -385,-2.1 -379,-0.3 -2,-0.5 -384,-0.3 0.484 360.0 360.0-126.7 360.0 -4.5 7.9 99.6