==== 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 19-NOV-07 3BEM . COMPND 2 MOLECULE: PUTATIVE NAD(P)H NITROREDUCTASE YDFN; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS; . AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) . 417 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18088.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 307 73.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 10 2.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 46 11.0 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 . 23 5.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 48 11.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 158 37.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 1.9 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 0 0 0 2 1 4 3 0 0 0 0 0 0 2 0 0 0 0 0 0 1 1 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 2 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 . 0 0 0 0 2 2 0 2 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 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 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 0 A H > 0 0 82 0, 0.0 4,-2.3 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 -8.2 15.6 -13.9 48.8 2 1 A X H > + 0 0 28 358,-0.5 4,-2.8 1,-0.2 5,-0.3 0.907 360.0 50.2 -69.0 -43.4 13.2 -13.7 51.8 3 2 A A H > S+ 0 0 87 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.926 114.1 45.7 -59.9 -43.2 15.8 -13.9 54.6 4 3 A E H > S+ 0 0 51 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.919 115.0 46.0 -66.3 -44.1 18.0 -11.2 53.0 5 4 A F H X S+ 0 0 6 -4,-2.3 4,-2.9 2,-0.2 5,-0.2 0.917 110.3 53.6 -67.2 -39.7 15.1 -8.8 52.3 6 5 A T H X S+ 0 0 49 -4,-2.8 4,-2.6 -5,-0.2 -1,-0.2 0.918 109.7 49.0 -58.6 -46.0 13.6 -9.4 55.8 7 6 A H H X S+ 0 0 79 -4,-2.1 4,-2.0 -5,-0.3 -1,-0.2 0.938 111.0 50.1 -57.3 -47.3 17.0 -8.4 57.2 8 7 A L H X S+ 0 0 4 -4,-2.2 4,-1.8 2,-0.2 -2,-0.2 0.932 113.8 45.0 -57.8 -49.2 17.2 -5.3 55.0 9 8 A V H < S+ 0 0 0 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.926 112.1 50.5 -64.1 -45.4 13.7 -4.2 56.1 10 9 A N H < S+ 0 0 104 -4,-2.6 -1,-0.2 -5,-0.2 -2,-0.2 0.841 112.8 47.9 -62.0 -34.8 14.2 -4.8 59.7 11 10 A E H < S+ 0 0 88 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.830 85.9 103.1 -70.2 -38.0 17.5 -2.8 59.7 12 11 A R < + 0 0 11 -4,-1.8 2,-0.4 -5,-0.2 141,-0.1 -0.293 46.3 172.1 -63.2 120.7 16.1 0.2 57.8 13 12 A R - 0 0 46 -2,-0.2 141,-0.4 141,-0.0 2,-0.3 -0.996 40.1-111.1-129.9 135.6 15.5 3.1 60.2 14 13 A S - 0 0 42 -2,-0.4 141,-0.3 139,-0.1 2,-0.1 -0.512 47.1-117.1 -63.1 123.0 14.6 6.7 59.3 15 14 A A - 0 0 1 139,-2.2 3,-0.1 -2,-0.3 -1,-0.1 -0.341 29.1-173.1 -71.2 137.1 17.7 8.7 60.3 16 15 A S S S+ 0 0 69 1,-0.3 2,-0.3 171,-0.1 55,-0.2 0.700 75.4 9.0 -95.8 -25.6 17.5 11.2 63.0 17 16 A N - 0 0 41 170,-0.1 2,-0.4 53,-0.1 -1,-0.3 -0.971 65.9-139.9-148.2 161.6 21.1 12.5 62.4 18 17 A F - 0 0 13 -2,-0.3 168,-0.2 168,-0.2 2,-0.2 -0.969 19.7-123.2-131.2 142.4 23.9 12.1 60.0 19 18 A L - 0 0 73 166,-3.1 3,-0.4 -2,-0.4 166,-0.4 -0.562 24.0-121.2 -78.7 143.3 27.7 11.8 60.6 20 19 A S S S+ 0 0 110 -2,-0.2 -1,-0.1 1,-0.2 56,-0.1 -0.366 88.9 48.9 -73.2 158.5 30.2 14.2 59.0 21 20 A G S S+ 0 0 68 -2,-0.1 -1,-0.2 1,-0.1 55,-0.0 0.693 78.3 106.5 85.5 21.0 32.9 12.8 56.8 22 21 A H - 0 0 69 -3,-0.4 163,-0.1 163,-0.1 -1,-0.1 -0.499 47.4-176.4-129.4 64.0 30.8 10.6 54.5 23 22 A P - 0 0 106 0, 0.0 2,-0.4 0, 0.0 53,-0.1 -0.258 14.2-145.0 -60.5 146.1 30.6 12.3 51.2 24 23 A I - 0 0 9 52,-0.4 2,-0.2 159,-0.1 -2,-0.0 -0.909 13.3-149.6-112.1 143.3 28.4 10.6 48.6 25 24 A T > - 0 0 68 -2,-0.4 4,-2.2 1,-0.1 5,-0.2 -0.664 29.5-110.5-107.0 162.1 29.2 10.6 44.9 26 25 A K H > S+ 0 0 127 -2,-0.2 4,-3.2 2,-0.2 5,-0.2 0.863 120.2 57.2 -52.8 -39.6 27.3 10.6 41.6 27 26 A E H > S+ 0 0 167 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.915 107.0 47.2 -60.6 -45.1 28.6 7.0 41.2 28 27 A D H > S+ 0 0 52 2,-0.2 4,-1.1 1,-0.2 -2,-0.2 0.932 117.3 42.2 -57.2 -53.1 27.1 5.9 44.5 29 28 A L H X S+ 0 0 0 -4,-2.2 4,-2.7 1,-0.2 5,-0.2 0.884 107.9 58.8 -66.8 -41.0 23.7 7.5 43.7 30 29 A N H X S+ 0 0 59 -4,-3.2 4,-2.0 1,-0.2 -1,-0.2 0.895 102.3 55.9 -58.4 -35.5 23.6 6.4 40.0 31 30 A E H X S+ 0 0 105 -4,-1.6 4,-0.7 1,-0.2 -1,-0.2 0.909 110.9 44.3 -61.6 -41.3 23.9 2.8 41.3 32 31 A X H >X S+ 0 0 1 -4,-1.1 4,-2.1 -3,-0.2 3,-0.9 0.920 110.7 53.7 -65.9 -45.6 20.8 3.4 43.4 33 32 A F H 3X S+ 0 0 0 -4,-2.7 4,-2.1 1,-0.3 -2,-0.2 0.784 97.3 64.8 -67.9 -26.8 18.9 5.2 40.6 34 33 A E H 3< S+ 0 0 110 -4,-2.0 4,-0.4 -5,-0.2 -1,-0.3 0.856 108.3 42.2 -60.8 -34.0 19.5 2.3 38.2 35 34 A L H X< S+ 0 0 7 -3,-0.9 3,-1.4 -4,-0.7 -2,-0.2 0.881 109.5 56.7 -76.1 -41.7 17.3 0.2 40.6 36 35 A V H >< S+ 0 0 5 -4,-2.1 3,-2.1 1,-0.3 -2,-0.2 0.882 98.5 63.0 -53.6 -37.9 14.8 3.1 41.1 37 36 A A T 3< S+ 0 0 12 -4,-2.1 -1,-0.3 1,-0.3 -2,-0.2 0.780 98.1 57.2 -60.3 -24.0 14.4 3.1 37.3 38 37 A L T < S+ 0 0 24 -3,-1.4 -1,-0.3 -4,-0.4 -2,-0.2 0.382 79.4 115.3 -94.6 6.2 13.0 -0.4 37.6 39 38 A A S < S- 0 0 7 -3,-2.1 2,-0.1 -4,-0.2 100,-0.1 -0.355 76.1-104.2 -65.2 152.9 10.2 0.6 40.0 40 39 A P - 0 0 7 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.464 41.1-177.9 -75.3 151.9 6.7 0.1 38.6 41 40 A S > - 0 0 26 -2,-0.1 3,-2.4 326,-0.1 94,-0.0 -0.979 39.6 -82.5-148.1 150.0 4.8 3.2 37.4 42 41 A A G > S- 0 0 17 -2,-0.3 3,-2.4 1,-0.3 4,-0.2 -0.281 112.3 -9.9 -57.9 127.6 1.3 3.6 36.0 43 42 A F G 3 S- 0 0 68 1,-0.3 -1,-0.3 2,-0.1 73,-0.1 0.659 116.2 -80.2 57.6 23.6 1.3 2.8 32.2 44 43 A N G < S+ 0 0 31 -3,-2.4 -1,-0.3 1,-0.1 -2,-0.2 0.751 92.5 141.7 49.4 33.0 5.1 2.8 32.4 45 44 A L < - 0 0 0 -3,-2.4 -2,-0.1 1,-0.0 45,-0.1 0.677 51.3-143.6 -78.3 -17.4 4.9 6.6 32.3 46 45 A Q - 0 0 21 -4,-0.2 -5,-0.1 1,-0.1 -3,-0.1 0.952 24.6-179.7 57.6 61.0 7.8 7.0 34.7 47 46 A H + 0 0 1 -5,-0.1 37,-2.5 84,-0.1 2,-0.2 0.627 43.3 97.1 -66.9 -22.7 6.4 10.1 36.4 48 47 A T E +A 83 0A 12 35,-0.2 2,-0.3 87,-0.1 35,-0.2 -0.548 42.9 177.8 -90.1 139.5 9.2 10.6 39.0 49 48 A K E -A 82 0A 27 33,-2.1 33,-3.2 -2,-0.2 2,-0.4 -0.961 15.8-147.8-128.7 147.7 12.2 13.0 38.8 50 49 A Y E -Ab 81 415A 1 364,-2.7 366,-2.5 -2,-0.3 2,-0.7 -0.979 6.0-159.4-118.3 130.5 14.8 13.5 41.4 51 50 A V E -Ab 80 416A 4 29,-2.7 29,-2.8 -2,-0.4 2,-0.7 -0.944 19.0-161.3-101.8 112.7 16.6 16.7 42.1 52 51 A T E -Ab 79 417A 0 364,-3.7 366,-2.8 -2,-0.7 2,-0.7 -0.872 2.4-159.8-106.2 109.5 19.8 15.6 44.0 53 52 A V E +A 78 0A 0 25,-3.5 25,-2.0 -2,-0.7 364,-0.1 -0.824 31.1 151.6-100.0 112.7 21.5 18.4 46.0 54 53 A L + 0 0 59 364,-2.8 -1,-0.2 -2,-0.7 2,-0.1 0.678 45.2 106.6 -99.0 -26.7 25.1 18.0 47.0 55 54 A D > - 0 0 72 363,-1.7 4,-2.3 1,-0.1 5,-0.2 -0.285 63.4-146.6 -63.6 124.0 25.9 21.8 47.1 56 55 A Q H > S+ 0 0 94 1,-0.2 4,-1.7 2,-0.2 -1,-0.1 0.862 94.3 51.2 -67.7 -36.5 26.2 23.0 50.6 57 56 A D H > S+ 0 0 92 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.912 109.7 50.5 -66.9 -37.9 24.8 26.5 50.1 58 57 A V H > S+ 0 0 20 1,-0.2 4,-2.7 2,-0.2 -2,-0.2 0.926 107.8 54.4 -63.9 -39.8 21.8 25.1 48.3 59 58 A K H X S+ 0 0 4 -4,-2.3 4,-2.3 1,-0.2 -1,-0.2 0.863 105.5 52.9 -58.1 -38.0 21.3 22.8 51.3 60 59 A E H X S+ 0 0 87 -4,-1.7 4,-1.6 2,-0.2 -1,-0.2 0.896 109.3 49.6 -63.6 -40.4 21.4 25.8 53.6 61 60 A K H X S+ 0 0 92 -4,-2.0 4,-1.1 1,-0.2 -2,-0.2 0.930 111.5 48.3 -61.7 -45.4 18.6 27.4 51.5 62 61 A L H < S+ 0 0 0 -4,-2.7 4,-0.4 1,-0.2 3,-0.3 0.875 105.8 58.6 -63.8 -37.2 16.6 24.2 51.7 63 62 A K H ><>S+ 0 0 49 -4,-2.3 5,-2.3 1,-0.2 3,-1.5 0.912 101.7 54.0 -58.5 -41.3 17.1 24.0 55.4 64 63 A Q H 3<5S+ 0 0 169 -4,-1.6 3,-0.5 1,-0.3 -1,-0.2 0.825 109.7 48.9 -61.3 -30.8 15.5 27.4 55.8 65 64 A A T 3<5S+ 0 0 13 -4,-1.1 96,-2.6 -3,-0.3 -1,-0.3 0.434 107.4 57.5 -85.6 -2.1 12.5 26.0 53.9 66 65 A A T X 5S- 0 0 0 -3,-1.5 3,-1.9 -4,-0.4 -1,-0.2 -0.271 125.1 -88.4-126.5 43.2 12.4 22.9 56.1 67 66 A N T 3 5S- 0 0 137 -3,-0.5 -3,-0.2 1,-0.3 -2,-0.1 0.728 76.8 -68.5 59.2 26.2 11.9 24.4 59.6 68 67 A G T 3 > S+ 0 0 167 1,-0.3 4,-2.1 2,-0.2 3,-1.6 0.821 91.1 70.0 -60.6 -33.8 19.9 20.3 60.9 71 70 A K H 3> S+ 0 0 39 1,-0.3 4,-1.6 2,-0.2 -1,-0.3 0.754 86.9 67.1 -61.8 -20.1 19.8 17.0 59.0 72 71 A V H <4 S+ 0 0 0 -3,-1.6 -1,-0.3 1,-0.2 -2,-0.2 0.909 112.8 30.9 -61.5 -42.2 19.2 18.9 55.8 73 72 A V H <4 S+ 0 0 15 -3,-1.6 -2,-0.2 -4,-0.4 -1,-0.2 0.774 118.7 52.5 -89.3 -28.2 22.8 20.3 56.1 74 73 A S H < S+ 0 0 19 -4,-2.1 -3,-0.2 -54,-0.0 -2,-0.2 0.710 90.1 102.3 -82.2 -17.3 24.5 17.4 57.8 75 74 A S S < S- 0 0 3 -4,-1.6 109,-0.2 -5,-0.3 3,-0.1 -0.186 79.3-128.9 -55.9 150.3 23.2 14.9 55.2 76 75 A S S S- 0 0 13 107,-2.1 -52,-0.4 1,-0.3 2,-0.3 0.827 91.8 -7.1 -67.2 -34.2 25.5 13.8 52.5 77 76 A A E - C 0 183A 0 106,-1.5 106,-2.3 -54,-0.1 2,-0.5 -0.965 62.3-139.5-157.4 153.7 22.8 14.8 49.9 78 77 A V E -AC 53 182A 0 -25,-2.0 -25,-3.5 -2,-0.3 2,-0.4 -0.991 21.0-158.5-117.2 123.9 19.3 16.1 50.0 79 78 A L E -AC 52 181A 0 102,-3.3 102,-2.7 -2,-0.5 2,-0.6 -0.909 8.2-154.5-105.0 135.1 16.9 14.7 47.3 80 79 A L E -AC 51 180A 0 -29,-2.8 -29,-2.7 -2,-0.4 2,-0.6 -0.953 14.4-150.1-103.3 121.1 13.7 16.3 46.1 81 80 A V E -AC 50 179A 0 98,-2.7 97,-2.1 -2,-0.6 98,-1.4 -0.839 19.9-171.7 -97.4 114.9 11.3 13.7 44.8 82 81 A L E -AC 49 177A 6 -33,-3.2 -33,-2.1 -2,-0.6 2,-0.4 -0.847 15.7-153.3-108.7 148.5 9.1 15.2 42.1 83 82 A G E -AC 48 176A 0 93,-2.1 93,-2.9 -2,-0.3 2,-0.7 -0.990 19.9-129.3-121.3 131.1 6.1 13.9 40.2 84 83 A D E > - C 0 175A 4 -37,-2.5 3,-1.3 -2,-0.4 91,-0.2 -0.698 11.4-163.8 -79.3 113.9 5.2 15.1 36.7 85 84 A K T 3 S+ 0 0 54 89,-3.0 3,-0.2 -2,-0.7 -1,-0.2 0.702 94.6 45.8 -67.5 -18.1 1.6 16.1 36.6 86 85 A Q T > S+ 0 0 40 88,-0.4 3,-1.9 1,-0.2 4,-0.3 0.089 73.0 124.0-111.9 22.8 1.9 15.9 32.8 87 86 A A G X + 0 0 2 -3,-1.3 3,-2.1 1,-0.3 -1,-0.2 0.816 62.8 69.4 -49.6 -36.5 3.7 12.6 32.6 88 87 A Y G > S+ 0 0 19 1,-0.3 3,-1.8 -3,-0.2 -1,-0.3 0.773 82.6 73.6 -60.7 -24.1 1.0 11.1 30.3 89 88 A Q G < S+ 0 0 120 -3,-1.9 3,-0.4 1,-0.3 -1,-0.3 0.723 90.0 59.3 -63.2 -19.8 2.1 13.4 27.5 90 89 A Q G <> S+ 0 0 58 -3,-2.1 4,-2.6 -4,-0.3 -1,-0.3 0.288 72.5 103.2 -93.2 10.8 5.2 11.2 27.0 91 90 A A H <> S+ 0 0 0 -3,-1.8 4,-2.7 1,-0.2 5,-0.2 0.924 78.9 51.8 -53.5 -51.0 3.3 8.1 26.3 92 91 A A H > S+ 0 0 36 -3,-0.4 4,-0.6 -4,-0.3 -1,-0.2 0.911 113.8 44.2 -58.9 -42.4 3.9 8.3 22.5 93 92 A D H 4 S+ 0 0 106 -4,-0.3 3,-0.5 2,-0.2 4,-0.4 0.899 114.3 48.3 -65.6 -44.3 7.7 8.6 23.1 94 93 A I H < S+ 0 0 7 -4,-2.6 3,-0.4 1,-0.2 313,-0.3 0.907 117.1 40.8 -64.5 -41.1 7.9 5.9 25.7 95 94 A Y H >X S+ 0 0 13 -4,-2.7 3,-1.3 -5,-0.2 4,-0.8 0.494 88.3 98.0 -84.1 -6.3 6.0 3.3 23.7 96 95 A E H >X S+ 0 0 92 -4,-0.6 4,-2.7 -3,-0.5 3,-0.8 0.852 74.7 60.0 -57.1 -42.3 7.6 4.3 20.4 97 96 A G H 3> S+ 0 0 34 -3,-0.4 4,-2.5 -4,-0.4 6,-0.3 0.818 95.8 62.3 -54.4 -33.8 10.2 1.4 20.5 98 97 A L H <4>S+ 0 0 52 -3,-1.3 6,-2.0 2,-0.2 5,-1.5 0.902 111.9 37.6 -58.8 -39.5 7.3 -1.1 20.5 99 98 A K H X<5S+ 0 0 60 -4,-0.8 3,-1.7 -3,-0.8 -2,-0.2 0.929 116.1 50.4 -76.0 -47.4 6.3 0.1 17.1 100 99 A V H 3<5S+ 0 0 108 -4,-2.7 -2,-0.2 1,-0.3 -3,-0.2 0.899 111.7 48.0 -65.9 -36.7 9.7 0.7 15.7 101 100 A L T 3<5S- 0 0 135 -4,-2.5 -1,-0.3 -5,-0.2 -2,-0.2 0.404 116.1-115.4 -85.5 4.1 10.9 -2.8 16.7 102 101 A G T < 5S+ 0 0 60 -3,-1.7 -3,-0.2 2,-0.3 -2,-0.1 0.599 82.0 122.5 77.3 12.6 7.8 -4.3 15.2 103 102 A I S - 0 0 78 -2,-0.4 4,-2.5 -3,-0.1 5,-0.2 -0.375 40.9 -94.3 -78.9 172.7 1.8 -2.4 14.4 106 105 A K H > S+ 0 0 112 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.881 125.0 51.5 -58.8 -41.9 0.9 1.3 14.0 107 106 A Q H > S+ 0 0 131 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.931 112.1 45.8 -62.7 -47.2 -2.7 0.7 14.8 108 107 A E H > S+ 0 0 97 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.885 114.2 49.6 -62.5 -40.9 -1.9 -1.2 18.0 109 108 A Y H X S+ 0 0 16 -4,-2.5 4,-2.7 2,-0.2 5,-0.2 0.935 111.6 47.4 -64.7 -46.1 0.7 1.5 19.0 110 109 A D H X S+ 0 0 76 -4,-2.9 4,-2.6 1,-0.2 -2,-0.2 0.901 112.4 51.1 -61.8 -39.1 -1.8 4.3 18.4 111 110 A H H X S+ 0 0 118 -4,-2.3 4,-2.4 -5,-0.2 -1,-0.2 0.913 110.0 49.1 -64.1 -42.0 -4.4 2.4 20.4 112 111 A X H X S+ 0 0 64 -4,-2.4 4,-1.9 2,-0.2 -2,-0.2 0.924 112.6 46.8 -62.1 -48.7 -2.0 1.9 23.3 113 112 A V H X S+ 0 0 23 -4,-2.7 4,-2.8 1,-0.2 5,-0.3 0.946 113.7 48.8 -58.0 -47.8 -1.0 5.6 23.3 114 113 A Q H X S+ 0 0 111 -4,-2.6 4,-2.5 1,-0.2 5,-0.3 0.878 107.3 55.5 -66.3 -36.1 -4.6 6.7 23.1 115 114 A D H X S+ 0 0 73 -4,-2.4 4,-1.6 -5,-0.2 -1,-0.2 0.945 113.5 40.3 -60.9 -46.0 -5.6 4.4 25.9 116 115 A T H X S+ 0 0 4 -4,-1.9 4,-1.7 2,-0.2 -2,-0.2 0.939 117.9 46.4 -68.2 -48.7 -3.1 5.9 28.3 117 116 A V H X S+ 0 0 22 -4,-2.8 4,-3.0 1,-0.2 5,-0.2 0.936 114.4 46.8 -61.3 -47.9 -3.6 9.5 27.3 118 117 A S H X S+ 0 0 22 -4,-2.5 4,-2.9 -5,-0.3 5,-0.3 0.861 104.7 61.9 -64.0 -33.5 -7.4 9.3 27.4 119 118 A F H X S+ 0 0 31 -4,-1.6 4,-1.1 -5,-0.3 -1,-0.2 0.955 113.3 35.8 -56.7 -50.1 -7.3 7.6 30.8 120 119 A Y H X S+ 0 0 3 -4,-1.7 4,-2.3 2,-0.2 3,-0.2 0.933 118.4 50.0 -67.9 -48.8 -5.6 10.6 32.3 121 120 A E H < S+ 0 0 99 -4,-3.0 -2,-0.2 1,-0.2 -3,-0.2 0.876 109.2 51.1 -59.9 -40.3 -7.5 13.3 30.2 122 121 A N H < S+ 0 0 136 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.788 112.1 47.9 -69.9 -30.1 -10.9 11.8 31.0 123 122 A R H < S- 0 0 102 -4,-1.1 3,-0.2 -5,-0.3 -2,-0.2 0.907 102.7-152.8 -78.0 -41.8 -10.2 11.8 34.7 124 123 A G X - 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H 0 394B 0 106,-1.5 106,-2.2 -54,-0.1 2,-0.4 -0.975 61.2-141.8-154.7 154.9 -5.8 -12.5 45.9 289 77 B V E -GH 264 393B 0 -25,-2.1 -25,-3.2 -2,-0.3 2,-0.4 -0.996 20.9-161.7-118.9 122.9 -6.8 -8.9 45.2 290 78 B L E -GH 263 392B 0 102,-3.0 102,-2.6 -2,-0.4 2,-0.6 -0.912 9.2-152.7-106.8 136.8 -5.7 -6.2 47.7 291 79 B L E -GH 262 391B 0 -29,-2.7 -29,-2.2 -2,-0.4 2,-0.7 -0.954 13.8-148.5-102.2 122.1 -7.1 -2.8 48.1 292 80 B V E -GH 261 390B 0 98,-3.1 97,-2.1 -2,-0.6 98,-1.3 -0.836 20.4-168.9 -94.2 113.8 -4.6 -0.4 49.4 293 81 B L E -GH 260 388B 6 -33,-3.4 -33,-2.2 -2,-0.7 2,-0.5 -0.784 14.0-156.1-105.8 146.3 -6.4 2.2 51.5 294 82 B G E -GH 259 387B 0 93,-2.3 93,-2.7 -2,-0.3 2,-0.7 -0.988 20.6-129.4-119.9 124.9 -5.1 5.5 53.0 295 83 B D E > - H 0 386B 6 -37,-2.8 3,-1.5 -2,-0.5 91,-0.2 -0.618 12.5-164.6 -74.2 113.0 -6.8 7.0 56.0 296 84 B K T 3 S+ 0 0 41 89,-2.8 3,-0.2 -2,-0.7 -1,-0.2 0.663 94.8 46.8 -68.7 -15.8 -7.5 10.7 55.3 297 85 B Q T > S+ 0 0 34 88,-0.4 3,-1.9 1,-0.1 -1,-0.3 -0.003 73.6 126.8-111.5 26.1 -8.1 11.1 59.1 298 86 B A G X + 0 0 2 -3,-1.5 3,-2.1 1,-0.3 -1,-0.1 0.840 63.0 67.5 -52.3 -35.6 -4.9 9.2 60.1 299 87 B Y G > S+ 0 0 6 1,-0.3 3,-1.9 -3,-0.2 4,-0.3 0.751 83.0 73.7 -64.1 -24.0 -3.8 12.1 62.3 300 88 B Q G < S+ 0 0 115 -3,-1.9 3,-0.3 1,-0.3 -1,-0.3 0.655 90.7 59.2 -61.4 -17.4 -6.7 11.5 64.7 301 89 B Q G <> S+ 0 0 55 -3,-2.1 4,-2.9 -4,-0.3 -1,-0.3 0.315 73.3 100.5 -94.7 8.1 -4.8 8.4 66.0 302 90 B A H <> S+ 0 0 0 -3,-1.9 4,-2.7 1,-0.2 5,-0.2 0.949 79.8 53.6 -53.9 -48.4 -1.7 10.4 67.1 303 91 B A H > S+ 0 0 37 -3,-0.3 4,-0.6 -4,-0.3 -1,-0.2 0.905 115.1 40.3 -56.4 -44.7 -2.9 10.4 70.7 304 92 B D H >4 S+ 0 0 113 -4,-0.3 3,-0.6 2,-0.2 4,-0.4 0.912 115.1 50.4 -70.1 -43.8 -3.2 6.6 70.7 305 93 B I H 3< S+ 0 0 8 -4,-2.9 3,-0.4 1,-0.2 -109,-0.2 0.900 116.0 41.3 -61.9 -37.8 -0.1 5.9 68.7 306 94 B Y H >X S+ 0 0 14 -4,-2.7 3,-1.2 -5,-0.2 4,-0.7 0.531 88.8 94.2 -89.2 -6.5 2.1 8.0 70.9 307 95 B E H XX S+ 0 0 79 -4,-0.6 4,-2.3 -3,-0.6 3,-1.0 0.844 74.7 62.0 -62.5 -36.8 0.6 7.0 74.2 308 96 B G H 3> S+ 0 0 38 -4,-0.4 4,-2.8 -3,-0.4 6,-0.3 0.822 95.1 63.4 -60.2 -30.2 3.2 4.2 75.0 309 97 B L H <4>S+ 0 0 53 -3,-1.2 5,-2.0 2,-0.2 6,-1.8 0.878 108.4 42.1 -57.3 -39.0 5.9 6.9 75.0 310 98 B K H X<5S+ 0 0 72 -3,-1.0 3,-1.4 -4,-0.7 -2,-0.2 0.930 113.9 50.1 -73.3 -47.9 4.1 8.4 78.0 311 99 B V H 3<5S+ 0 0 118 -4,-2.3 -2,-0.2 1,-0.3 -3,-0.2 0.891 111.2 49.7 -59.3 -37.3 3.4 5.0 79.7 312 100 B L T 3<5S- 0 0 134 -4,-2.8 -1,-0.3 -5,-0.2 -2,-0.2 0.479 115.9-115.4 -82.0 -3.2 7.1 3.9 79.3 313 101 B G T < 5S+ 0 0 62 -3,-1.4 -3,-0.2 2,-0.3 -2,-0.1 0.667 82.7 121.6 79.1 18.2 8.2 7.2 80.8 314 102 B I S - 0 0 90 -2,-0.4 4,-2.6 -3,-0.1 5,-0.2 -0.383 40.8 -90.7 -85.8 176.3 6.1 13.2 80.4 317 105 B K H > S+ 0 0 145 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.895 126.2 47.2 -60.1 -44.2 2.4 14.3 80.1 318 106 B Q H > S+ 0 0 71 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.908 113.0 48.1 -61.4 -46.1 3.2 17.8 78.8 319 107 B E H > S+ 0 0 96 2,-0.2 4,-2.5 1,-0.2 -2,-0.2 0.889 113.2 48.6 -62.7 -43.7 5.7 16.5 76.2 320 108 B Y H X S+ 0 0 20 -4,-2.6 4,-2.4 2,-0.2 5,-0.3 0.942 111.7 48.7 -63.2 -48.0 3.2 13.8 75.0 321 109 B D H X S+ 0 0 68 -4,-2.7 4,-2.5 -5,-0.2 -2,-0.2 0.905 112.6 49.5 -58.5 -38.6 0.4 16.4 74.8 322 110 B H H X S+ 0 0 106 -4,-2.4 4,-2.8 2,-0.2 -1,-0.2 0.897 110.2 49.9 -65.5 -44.0 2.7 18.7 72.8 323 111 B X H X S+ 0 0 63 -4,-2.5 4,-2.0 2,-0.2 -2,-0.2 0.912 112.0 46.9 -63.6 -46.0 3.8 15.9 70.4 324 112 B V H X S+ 0 0 21 -4,-2.4 4,-2.9 2,-0.2 5,-0.3 0.956 113.4 50.4 -58.3 -47.8 0.1 14.9 69.7 325 113 B Q H X S+ 0 0 129 -4,-2.5 4,-2.6 -5,-0.3 5,-0.2 0.891 107.7 52.6 -60.6 -40.4 -0.7 18.6 69.2 326 114 B D H X S+ 0 0 85 -4,-2.8 4,-2.1 2,-0.2 -1,-0.2 0.931 114.0 43.2 -57.0 -49.1 2.2 19.1 66.8 327 115 B T H X S+ 0 0 4 -4,-2.0 4,-1.6 2,-0.2 -2,-0.2 0.952 116.3 45.9 -67.1 -49.1 1.1 16.2 64.6 328 116 B V H X S+ 0 0 44 -4,-2.9 4,-3.0 1,-0.2 5,-0.2 0.943 115.1 46.8 -59.5 -47.7 -2.6 17.1 64.7 329 117 B S H X S+ 0 0 46 -4,-2.6 4,-2.8 -5,-0.3 5,-0.3 0.845 103.6 62.3 -68.4 -31.9 -2.0 20.7 64.0 330 118 B F H X S+ 0 0 41 -4,-2.1 4,-0.9 -5,-0.2 -1,-0.2 0.945 114.5 35.4 -53.3 -48.1 0.4 19.9 61.1 331 119 B Y H >X S+ 0 0 3 -4,-1.6 4,-2.3 2,-0.2 3,-0.6 0.961 119.3 47.1 -71.4 -52.6 -2.5 18.2 59.3 332 120 B E H 3< S+ 0 0 95 -4,-3.0 -3,-0.2 1,-0.2 -2,-0.2 0.879 109.8 54.7 -61.1 -38.1 -5.3 20.5 60.4 333 121 B N H 3< S+ 0 0 137 -4,-2.8 -1,-0.2 -5,-0.2 -2,-0.2 0.831 111.9 44.3 -62.4 -32.8 -3.3 23.6 59.5 334 122 B R H << S- 0 0 114 -4,-0.9 4,-0.3 -3,-0.6 3,-0.2 0.833 105.3-150.6 -85.1 -34.0 -2.7 22.3 56.0 335 123 B G X - 0 0 19 -4,-2.3 4,-2.0 1,-0.2 -1,-0.2 -0.441 32.9 -34.9 99.1-169.5 -6.3 21.1 55.3 336 124 B E H > S+ 0 0 122 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.857 127.0 52.8 -68.2 -42.8 -8.3 18.6 53.4 337 125 B Q H > S+ 0 0 127 -3,-0.2 4,-2.8 1,-0.2 -1,-0.2 0.930 111.1 48.9 -57.7 -47.2 -6.2 18.4 50.3 338 126 B F H > S+ 0 0 13 -4,-0.3 4,-2.6 2,-0.2 -2,-0.2 0.898 108.0 54.2 -59.0 -44.7 -3.1 17.7 52.4 339 127 B K H X S+ 0 0 6 -4,-2.0 4,-1.6 1,-0.2 -1,-0.2 0.887 113.1 43.3 -55.7 -41.3 -4.9 15.0 54.4 340 128 B R H X S+ 0 0 38 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.884 110.8 53.7 -73.9 -42.0 -5.7 13.3 51.1 341 129 B D H X S+ 0 0 8 -4,-2.8 4,-3.1 1,-0.2 -2,-0.2 0.894 109.6 50.6 -53.1 -43.3 -2.2 13.8 49.7 342 130 B E H X S+ 0 0 1 -4,-2.6 4,-2.5 2,-0.2 5,-0.4 0.871 106.5 54.0 -66.8 -37.7 -0.9 12.1 52.8 343 131 B A H X S+ 0 0 0 -4,-1.6 4,-1.7 -5,-0.2 -1,-0.2 0.928 114.5 41.2 -58.5 -49.3 -3.3 9.2 52.4 344 132 B I H X S+ 0 0 0 -4,-2.2 4,-1.8 2,-0.2 -2,-0.2 0.938 117.1 47.8 -66.5 -45.9 -2.0 8.6 48.9 345 133 B R H X S+ 0 0 11 -4,-3.1 4,-1.9 1,-0.2 -2,-0.2 0.942 116.0 40.3 -64.5 -52.4 1.7 9.2 49.7 346 134 B N H X S+ 0 0 5 -4,-2.5 4,-2.0 1,-0.2 -1,-0.2 0.907 115.3 51.1 -69.2 -39.8 2.0 7.1 52.8 347 135 B A H X S+ 0 0 0 -4,-1.7 4,-2.5 -5,-0.4 -1,-0.2 0.853 109.7 52.4 -65.0 -31.9 -0.2 4.2 51.3 348 136 B S H X S+ 0 0 0 -4,-1.8 4,-1.9 2,-0.2 -2,-0.2 0.901 106.6 50.7 -74.6 -39.2 2.0 4.2 48.1 349 137 B L H X S+ 0 0 6 -4,-1.9 4,-1.7 2,-0.2 -1,-0.2 0.924 113.6 47.9 -53.3 -49.0 5.3 3.9 50.1 350 138 B S H X S+ 0 0 7 -4,-2.0 4,-2.6 1,-0.2 -2,-0.2 0.918 108.2 54.4 -60.7 -44.2 3.5 1.0 51.9 351 139 B A H X S+ 0 0 0 -4,-2.5 4,-2.4 1,-0.2 -1,-0.2 0.858 105.8 51.5 -61.5 -40.2 2.4 -0.6 48.6 352 140 B X H X S+ 0 0 0 -4,-1.9 4,-2.1 2,-0.2 -1,-0.2 0.922 109.8 50.1 -63.7 -41.4 5.9 -0.6 47.2 353 141 B X H X S+ 0 0 0 -4,-1.7 4,-2.5 1,-0.2 -2,-0.2 0.913 109.5 52.4 -60.4 -42.6 7.1 -2.4 50.3 354 142 B F H X S+ 0 0 0 -4,-2.6 4,-2.7 1,-0.2 -2,-0.2 0.945 109.1 48.8 -56.8 -50.5 4.3 -4.9 49.9 355 143 B X H X S+ 0 0 0 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.876 112.2 47.3 -61.1 -42.2 5.3 -5.6 46.3 356 144 B L H X S+ 0 0 0 -4,-2.1 4,-2.4 2,-0.2 -1,-0.2 0.886 111.8 51.8 -68.1 -35.5 9.0 -6.2 47.2 357 145 B S H X S+ 0 0 0 -4,-2.5 4,-1.6 2,-0.2 -2,-0.2 0.926 110.1 49.0 -61.3 -46.6 8.0 -8.4 50.1 358 146 B A H X>S+ 0 0 0 -4,-2.7 5,-2.7 2,-0.2 4,-0.6 0.940 111.3 49.5 -57.6 -44.0 5.8 -10.4 47.7 359 147 B A H ><5S+ 0 0 23 -4,-2.2 3,-1.2 1,-0.3 -2,-0.2 0.913 108.8 51.9 -62.9 -42.5 8.7 -10.7 45.3 360 148 B A H 3<5S+ 0 0 8 -4,-2.4 -358,-0.5 1,-0.3 -1,-0.3 0.807 108.4 52.7 -64.3 -28.8 11.0 -11.8 48.0 361 149 B A H 3<5S- 0 0 35 -4,-1.6 -1,-0.3 -3,-0.3 -2,-0.2 0.543 124.3-103.3 -87.3 -2.2 8.5 -14.5 49.0 362 150 B G T <<5S+ 0 0 46 -3,-1.2 2,-0.3 -4,-0.6 -3,-0.2 0.554 79.8 124.2 91.2 17.0 8.3 -15.8 45.4 363 151 B W < - 0 0 22 -5,-2.7 -1,-0.3 -6,-0.2 2,-0.3 -0.733 53.1-131.3-106.9 155.7 5.0 -14.3 44.3 364 152 B D E - I 0 395B 26 31,-3.0 31,-2.3 -2,-0.3 2,-0.3 -0.743 24.6-173.6 -99.2 150.0 4.1 -12.0 41.4 365 153 B T E -fI 225 394B 4 -141,-0.6 -139,-2.7 -2,-0.3 29,-0.2 -0.893 17.1-156.5-136.8 160.4 2.1 -8.8 41.7 366 154 B C E - I 0 393B 12 27,-1.8 27,-2.2 -141,-0.3 2,-0.2 -0.904 16.1-145.0-135.4 116.1 0.5 -6.2 39.5 367 155 B P E - I 0 392B 27 0, 0.0 2,-0.4 0, 0.0 25,-0.2 -0.568 25.8-165.1 -73.7 145.9 -0.2 -2.7 40.9 368 156 B X E + I 0 391B 10 23,-2.6 23,-2.4 -2,-0.2 -326,-0.0 -0.999 38.8 165.1-143.2 136.0 -3.4 -1.2 39.4 369 157 B I + 0 0 18 -2,-0.4 2,-2.2 21,-0.2 4,-0.1 0.340 57.8 106.0-122.5 -4.8 -5.1 2.1 39.1 370 158 B G + 0 0 7 -93,-0.1 2,-0.3 21,-0.1 -90,-0.3 -0.437 61.0 96.4 -75.4 64.6 -7.5 1.0 36.4 371 159 B F S S- 0 0 3 -2,-2.2 2,-0.8 -94,-0.2 -94,-0.3 -0.980 79.8-108.3-149.9 158.3 -10.6 0.8 38.6 372 160 B D > - 0 0 72 -96,-3.1 4,-2.3 -2,-0.3 5,-0.2 -0.822 29.0-162.3 -91.2 105.3 -13.7 2.7 39.7 373 161 B A H > S+ 0 0 36 -2,-0.8 4,-2.6 1,-0.2 -1,-0.2 0.894 87.8 52.0 -59.4 -44.6 -12.9 3.7 43.3 374 162 B E H > S+ 0 0 141 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.897 110.3 48.2 -57.6 -45.9 -16.5 4.5 44.1 375 163 B A H > S+ 0 0 9 2,-0.2 4,-2.8 1,-0.2 -1,-0.2 0.898 111.0 50.8 -61.6 -44.7 -17.7 1.2 42.8 376 164 B V H X S+ 0 0 0 -4,-2.3 4,-2.5 1,-0.2 -2,-0.2 0.913 109.4 51.2 -60.0 -43.4 -15.0 -0.6 44.8 377 165 B K H X>S+ 0 0 42 -4,-2.6 5,-1.7 1,-0.2 4,-1.0 0.915 111.9 46.8 -63.6 -40.3 -16.0 1.2 47.9 378 166 B R H <5S+ 0 0 168 -4,-2.2 3,-0.3 1,-0.2 -2,-0.2 0.910 114.3 46.9 -66.1 -43.4 -19.6 0.2 47.4 379 167 B I H <5S+ 0 0 68 -4,-2.8 -2,-0.2 1,-0.2 -1,-0.2 0.898 122.8 33.6 -64.5 -40.1 -18.8 -3.4 46.7 380 168 B L H <5S- 0 0 16 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.350 105.0-121.3-100.1 2.4 -16.4 -3.8 49.7 381 169 B N T <5 + 0 0 144 -4,-1.0 2,-0.5 -3,-0.3 -3,-0.2 0.931 44.4 176.6 56.3 54.8 -18.2 -1.5 52.1 382 170 B I < - 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