==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=17-APR-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR 10-NOV-10 3PJD . COMPND 2 MOLECULE: ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH]; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR H.T.KIM,D.G.SHIN,H.J.CHANG . 514 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20530.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 367 71.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 63 12.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 29 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 71 13.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 175 34.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 9 1.8 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 3 1 0 0 0 0 3 6 1 2 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 3 2 3 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 0 PARALLEL BRIDGES PER LADDER . 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 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 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 G > 0 0 63 0, 0.0 3,-1.3 0, 0.0 29,-0.1 0.000 360.0 360.0 360.0 172.2 31.6 24.8 304.1 2 3 A F T 3 + 0 0 68 1,-0.2 232,-0.4 231,-0.0 233,-0.2 0.377 360.0 56.9 -77.9 7.7 30.0 27.8 305.7 3 4 A L T > S+ 0 0 0 27,-2.4 3,-1.8 24,-0.2 30,-0.3 0.348 70.9 132.5-116.1 3.0 28.0 25.5 308.0 4 5 A S T < S+ 0 0 77 -3,-1.3 28,-0.2 26,-0.6 3,-0.1 -0.363 73.6 27.4 -59.4 125.7 31.0 23.7 309.6 5 6 A G T 3 S+ 0 0 69 1,-0.4 2,-0.4 26,-0.3 -1,-0.3 0.517 97.5 118.1 98.2 7.1 30.5 23.7 313.4 6 7 A K E < -a 32 0A 17 -3,-1.8 27,-2.2 25,-0.6 2,-0.6 -0.901 49.5-157.6-111.9 138.1 26.7 23.8 313.1 7 8 A R E +a 33 0A 84 -2,-0.4 78,-2.5 25,-0.2 2,-0.4 -0.958 21.0 178.3-115.9 112.2 24.3 21.2 314.4 8 9 A I E -a 34 0A 2 25,-2.3 27,-1.1 -2,-0.6 2,-0.5 -0.938 23.4-143.5-121.7 139.8 20.9 21.4 312.6 9 10 A L E -ab 35 87A 0 77,-1.8 79,-2.5 -2,-0.4 2,-0.5 -0.863 18.3-160.7 -99.5 126.6 17.8 19.3 312.9 10 11 A V E -ab 36 88A 0 25,-2.9 27,-1.3 -2,-0.5 2,-0.2 -0.938 9.6-177.0-114.0 129.1 15.9 18.7 309.6 11 12 A T + 0 0 0 77,-1.7 27,-0.1 -2,-0.5 9,-0.0 -0.688 54.3 47.6-116.6 168.4 12.2 17.6 309.5 12 13 A G + 0 0 29 1,-0.2 2,-0.6 -2,-0.2 8,-0.4 0.634 61.2 148.4 79.6 13.7 9.8 16.8 306.7 13 14 A V + 0 0 5 24,-0.5 -1,-0.2 -3,-0.2 34,-0.1 -0.749 4.1 145.5 -84.7 119.1 12.0 14.4 304.7 14 15 A A - 0 0 20 -2,-0.6 2,-0.2 1,-0.4 -1,-0.2 0.637 66.7 -8.5-121.8 -34.1 9.8 11.8 303.1 15 16 A S S S- 0 0 23 31,-0.0 3,-0.5 32,-0.0 -1,-0.4 -0.780 80.3 -87.0-148.1-169.3 11.4 11.0 299.7 16 17 A K S S+ 0 0 101 -2,-0.2 6,-0.0 1,-0.2 -3,-0.0 0.618 124.7 61.5 -84.0 -12.2 14.2 12.3 297.6 17 18 A L S S+ 0 0 88 4,-0.1 -1,-0.2 5,-0.0 204,-0.1 0.526 79.3 113.9 -87.3 -11.2 11.7 14.8 296.1 18 19 A S > - 0 0 11 -3,-0.5 4,-1.5 175,-0.1 3,-0.2 -0.315 69.6-135.8 -63.0 143.6 11.1 16.4 299.4 19 20 A I H > S+ 0 0 30 1,-0.2 4,-2.1 2,-0.2 3,-0.3 0.947 107.6 59.0 -63.4 -46.3 12.3 20.0 299.8 20 21 A A H > S+ 0 0 0 -8,-0.4 4,-1.9 1,-0.3 -1,-0.2 0.788 102.1 55.2 -52.6 -30.5 13.7 19.1 303.2 21 22 A Y H > S+ 0 0 10 -3,-0.2 4,-1.9 -9,-0.2 -1,-0.3 0.945 106.2 48.9 -70.0 -45.9 15.9 16.5 301.4 22 23 A G H X S+ 0 0 3 -4,-1.5 4,-1.4 -3,-0.3 -2,-0.2 0.854 111.3 52.1 -59.6 -34.7 17.3 19.2 299.1 23 24 A I H X S+ 0 0 0 -4,-2.1 4,-2.3 1,-0.2 -1,-0.2 0.878 107.5 50.8 -69.6 -39.5 18.0 21.3 302.1 24 25 A A H X S+ 0 0 0 -4,-1.9 4,-2.3 2,-0.2 5,-0.3 0.845 107.3 53.3 -68.6 -35.0 19.9 18.5 304.0 25 26 A Q H X S+ 0 0 72 -4,-1.9 4,-1.7 2,-0.2 -1,-0.2 0.912 112.0 45.6 -66.1 -41.8 22.2 17.8 301.0 26 27 A A H X S+ 0 0 5 -4,-1.4 4,-2.1 2,-0.2 -2,-0.2 0.947 114.3 46.6 -66.3 -50.4 23.2 21.4 300.8 27 28 A M H < S+ 0 0 0 -4,-2.3 -2,-0.2 2,-0.2 5,-0.2 0.926 114.3 46.6 -59.0 -48.0 23.8 21.9 304.5 28 29 A H H >< S+ 0 0 78 -4,-2.3 3,-1.7 1,-0.2 4,-0.3 0.880 109.9 56.0 -62.1 -35.2 25.8 18.6 304.8 29 30 A R H 3< S+ 0 0 129 -4,-1.7 -1,-0.2 1,-0.3 -2,-0.2 0.898 104.9 52.1 -63.0 -38.0 27.6 19.8 301.8 30 31 A E T 3< S- 0 0 34 -4,-2.1 -27,-2.4 -29,-0.1 -26,-0.6 0.195 131.4 -94.8 -85.2 20.6 28.5 23.0 303.6 31 32 A G S < S+ 0 0 28 -3,-1.7 -25,-0.6 1,-0.2 2,-0.4 0.997 70.9 150.9 68.6 68.7 29.8 20.9 306.5 32 33 A A E -a 6 0A 9 -4,-0.3 2,-0.5 -28,-0.2 -1,-0.2 -0.994 46.0-126.6-134.6 136.2 27.0 20.6 309.0 33 34 A E E -a 7 0A 103 -27,-2.2 -25,-2.3 -2,-0.4 2,-0.3 -0.680 37.7-160.0 -78.3 124.9 26.1 17.9 311.4 34 35 A L E -a 8 0A 4 -2,-0.5 2,-0.3 20,-0.3 24,-0.3 -0.719 20.5-169.2-111.6 161.5 22.5 16.8 310.8 35 36 A A E -a 9 0A 0 -27,-1.1 -25,-2.9 -2,-0.3 2,-0.3 -0.983 16.5-153.6-142.0 136.1 19.8 15.0 312.7 36 37 A F E -ac 10 59A 0 22,-2.8 24,-2.6 -2,-0.3 2,-0.3 -0.850 6.0-161.5-119.0 153.4 16.6 13.8 311.1 37 38 A T E - c 0 60A 6 -27,-1.3 -24,-0.5 -2,-0.3 2,-0.4 -0.931 5.0-156.0-128.1 154.5 13.0 13.2 312.3 38 39 A Y E - c 0 61A 21 22,-1.9 24,-3.1 -2,-0.3 3,-0.1 -0.983 17.5-137.0-132.0 145.0 10.2 11.2 310.8 39 40 A Q S S- 0 0 104 -2,-0.4 2,-0.3 22,-0.2 -1,-0.1 0.945 81.1 -6.7 -63.4 -52.9 6.4 11.4 311.3 40 41 A N S >> S- 0 0 59 21,-0.1 3,-2.4 22,-0.0 4,-0.7 -0.920 76.2 -93.0-142.6 168.5 5.6 7.7 311.6 41 42 A D H 3> S+ 0 0 120 1,-0.3 4,-0.6 -2,-0.3 3,-0.1 0.686 113.3 74.1 -56.3 -21.5 7.2 4.2 311.3 42 43 A K H 34 S+ 0 0 161 1,-0.2 -1,-0.3 2,-0.1 4,-0.3 0.759 109.1 32.2 -64.9 -22.2 6.1 4.0 307.7 43 44 A L H <> S+ 0 0 27 -3,-2.4 4,-2.3 2,-0.1 5,-0.3 0.500 91.6 96.7-110.9 -7.5 8.9 6.5 306.9 44 45 A K H X S+ 0 0 88 -4,-0.7 4,-1.7 1,-0.2 -2,-0.1 0.887 86.1 49.9 -48.7 -46.1 11.4 5.4 309.6 45 46 A G H X S+ 0 0 34 -4,-0.6 4,-1.7 2,-0.2 3,-0.2 0.966 110.6 45.7 -59.7 -57.6 13.2 3.2 307.1 46 47 A R H > S+ 0 0 101 -4,-0.3 4,-2.4 1,-0.2 3,-0.2 0.907 112.1 51.8 -52.7 -49.8 13.7 5.8 304.3 47 48 A V H X S+ 0 0 1 -4,-2.3 4,-2.7 1,-0.2 -1,-0.2 0.874 106.6 54.8 -57.7 -38.6 14.8 8.5 306.7 48 49 A E H X S+ 0 0 88 -4,-1.7 4,-1.3 -5,-0.3 -1,-0.2 0.890 109.4 47.0 -63.8 -38.9 17.4 6.2 308.2 49 50 A E H X S+ 0 0 126 -4,-1.7 4,-1.7 -3,-0.2 -2,-0.2 0.926 113.2 47.1 -68.1 -46.3 18.9 5.5 304.8 50 51 A F H X S+ 0 0 19 -4,-2.4 4,-1.3 1,-0.2 -2,-0.2 0.921 111.4 52.8 -61.0 -43.1 19.0 9.2 303.8 51 52 A A H <>S+ 0 0 0 -4,-2.7 5,-2.3 1,-0.2 -1,-0.2 0.802 106.2 54.3 -61.7 -32.0 20.5 10.0 307.2 52 53 A A H ><5S+ 0 0 67 -4,-1.3 3,-1.3 3,-0.2 -1,-0.2 0.889 106.6 49.3 -70.4 -41.9 23.3 7.4 306.6 53 54 A Q H 3<5S+ 0 0 123 -4,-1.7 -1,-0.2 1,-0.3 -2,-0.2 0.762 110.8 51.9 -69.3 -25.1 24.3 8.9 303.3 54 55 A L T 3<5S- 0 0 11 -4,-1.3 -20,-0.3 2,-0.2 -1,-0.3 0.077 124.1-102.5 -98.8 23.0 24.5 12.3 304.9 55 56 A G T < 5S+ 0 0 62 -3,-1.3 2,-0.3 1,-0.2 -21,-0.3 0.936 81.1 122.8 58.2 54.0 26.7 11.1 307.8 56 57 A S < + 0 0 12 -5,-2.3 -2,-0.2 -8,-0.2 -1,-0.2 -0.980 36.6 173.4-149.7 131.3 24.0 10.8 310.4 57 58 A D + 0 0 154 -2,-0.3 2,-0.9 -23,-0.2 -5,-0.1 0.145 58.2 106.4-117.9 15.2 22.7 8.1 312.7 58 59 A I + 0 0 24 -24,-0.3 -22,-2.8 -7,-0.1 2,-0.4 -0.843 39.4 156.4 -96.8 99.3 20.4 10.4 314.7 59 60 A V E +c 36 0A 25 -2,-0.9 -22,-0.2 -24,-0.2 2,-0.2 -0.899 14.5 178.7-130.3 101.5 16.9 9.6 313.4 60 61 A L E -c 37 0A 27 -24,-2.6 -22,-1.9 -2,-0.4 2,-0.3 -0.637 25.8-121.5-102.6 159.3 14.1 10.5 315.8 61 62 A Q E +c 38 0A 79 -24,-0.3 2,-0.3 -2,-0.2 -22,-0.2 -0.785 34.6 169.9 -99.5 143.3 10.4 10.1 315.5 62 63 A C - 0 0 10 -24,-3.1 2,-0.6 -2,-0.3 8,-0.1 -0.825 23.3-173.1-162.8 121.6 8.1 13.2 315.8 63 64 A D > - 0 0 53 -2,-0.3 3,-2.9 3,-0.2 6,-0.3 -0.911 15.1-156.8-114.5 100.2 4.4 14.0 315.1 64 65 A V T 3 S+ 0 0 8 -2,-0.6 -1,-0.1 1,-0.3 6,-0.1 0.630 87.9 74.9 -51.7 -17.3 3.9 17.7 315.5 65 66 A A T 3 S+ 0 0 39 1,-0.1 2,-0.5 2,-0.0 -1,-0.3 0.632 93.6 63.1 -72.5 -9.7 0.2 17.1 316.2 66 67 A E <> - 0 0 116 -3,-2.9 4,-1.3 1,-0.1 5,-0.2 -0.960 64.1-159.9-120.9 122.3 1.3 15.9 319.7 67 68 A D H > S+ 0 0 74 -2,-0.5 4,-1.9 1,-0.2 -1,-0.1 0.886 99.0 53.9 -62.6 -37.1 3.1 18.1 322.3 68 69 A A H > S+ 0 0 63 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.858 104.2 53.0 -65.3 -38.4 4.3 14.9 324.0 69 70 A S H > S+ 0 0 20 -6,-0.3 4,-1.4 1,-0.2 -1,-0.2 0.814 111.2 47.2 -68.2 -29.4 5.9 13.6 320.8 70 71 A I H X S+ 0 0 2 -4,-1.3 4,-1.8 -7,-0.2 -2,-0.2 0.850 111.7 52.0 -78.4 -34.3 7.8 16.9 320.4 71 72 A D H X S+ 0 0 101 -4,-1.9 4,-1.0 2,-0.2 -2,-0.2 0.916 111.6 43.8 -66.1 -48.0 8.9 16.7 324.0 72 73 A T H X S+ 0 0 88 -4,-2.4 4,-3.1 2,-0.2 3,-0.4 0.910 108.7 58.7 -66.1 -42.6 10.3 13.2 323.9 73 74 A M H X S+ 0 0 4 -4,-1.4 4,-3.0 1,-0.3 -2,-0.2 0.936 110.7 40.9 -53.4 -51.9 12.0 13.9 320.6 74 75 A F H X S+ 0 0 8 -4,-1.8 4,-1.5 2,-0.2 -1,-0.3 0.685 112.0 58.3 -71.4 -17.3 14.0 16.8 322.0 75 76 A A H < S+ 0 0 59 -4,-1.0 4,-0.3 -3,-0.4 -2,-0.2 0.925 111.5 40.6 -74.5 -46.3 14.6 14.7 325.2 76 77 A E H >X S+ 0 0 88 -4,-3.1 3,-2.4 1,-0.2 4,-0.6 0.966 115.2 51.1 -62.7 -54.2 16.2 12.0 323.1 77 78 A L H >X S+ 0 0 0 -4,-3.0 4,-2.7 1,-0.3 3,-1.2 0.848 99.1 66.6 -53.5 -36.5 18.1 14.5 321.0 78 79 A G H 3< S+ 0 0 24 -4,-1.5 -1,-0.3 1,-0.3 -2,-0.2 0.672 90.4 65.3 -61.0 -16.2 19.4 16.2 324.1 79 80 A K H <4 S+ 0 0 158 -3,-2.4 -1,-0.3 -4,-0.3 -2,-0.2 0.836 118.0 22.4 -75.0 -34.2 21.4 13.0 324.9 80 81 A V H << S+ 0 0 78 -3,-1.2 -2,-0.2 -4,-0.6 3,-0.1 0.876 136.6 32.9 -95.1 -55.2 23.6 13.5 321.9 81 82 A W < + 0 0 9 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 -0.685 60.8 174.9-104.3 79.1 23.2 17.2 321.2 82 83 A P S S+ 0 0 81 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 0.736 84.0 16.2 -55.6 -17.3 22.7 18.8 324.7 83 84 A K S S+ 0 0 98 -3,-0.1 2,-0.3 52,-0.0 51,-0.2 -0.970 76.3 171.9-154.7 138.8 22.8 22.0 322.6 84 85 A F E - d 0 134A 0 49,-2.0 51,-1.7 -2,-0.3 -76,-0.1 -0.854 37.2-110.3-141.2 178.4 22.4 22.6 318.9 85 86 A D E - 0 0 15 -78,-2.5 54,-1.5 1,-0.3 2,-0.2 -0.104 68.4 -70.8-110.8 37.6 22.1 25.5 316.4 86 87 A G E - d 0 139A 0 52,-0.2 -77,-1.8 44,-0.1 2,-0.3 -0.476 43.7-105.2 112.7 177.8 18.5 25.4 315.1 87 88 A F E -bd 9 140A 0 52,-0.6 54,-2.0 -79,-0.2 2,-0.6 -0.971 14.8-123.1-148.8 161.3 16.2 23.4 313.0 88 89 A V E -bd 10 141A 0 -79,-2.5 -77,-1.7 -2,-0.3 2,-1.0 -0.943 20.4-152.1-110.8 116.5 14.4 23.5 309.6 89 90 A H E + d 0 142A 0 52,-3.9 54,-1.0 -2,-0.6 2,-0.1 -0.766 27.1 161.2 -92.1 97.6 10.6 23.3 309.8 90 91 A S + 0 0 26 -2,-1.0 2,-0.4 52,-0.2 -70,-0.2 -0.380 33.7 123.8-113.4 54.1 9.5 21.6 306.5 91 92 A I + 0 0 38 28,-0.1 2,-0.3 -2,-0.1 52,-0.1 -0.955 22.4 148.2-124.7 131.5 6.0 20.5 307.7 92 93 A A + 0 0 48 -2,-0.4 2,-0.3 -80,-0.0 23,-0.1 -0.980 10.2 165.5-156.9 144.0 2.5 21.2 306.3 93 94 A F + 0 0 113 22,-0.4 26,-0.4 -2,-0.3 25,-0.2 -0.985 9.9 159.9-163.0 151.0 -0.9 19.4 306.2 94 95 A A - 0 0 8 -2,-0.3 5,-0.1 24,-0.1 17,-0.1 -0.923 50.8 -86.8-166.5 142.2 -4.6 19.7 305.5 95 96 A P > - 0 0 25 0, 0.0 3,-2.6 0, 0.0 4,-0.5 -0.319 39.9-120.8 -57.5 135.5 -7.3 17.1 304.7 96 97 A G G > S+ 0 0 54 1,-0.3 3,-0.9 2,-0.2 -3,-0.0 0.728 108.9 68.9 -48.7 -28.3 -7.5 16.6 300.9 97 98 A D G 3 S+ 0 0 105 1,-0.2 -1,-0.3 2,-0.1 3,-0.2 0.481 95.4 55.8 -72.2 -2.4 -11.2 17.7 300.9 98 99 A Q G < S+ 0 0 0 -3,-2.6 59,-0.6 1,-0.1 -1,-0.2 0.617 98.9 62.4-100.2 -19.0 -10.0 21.3 301.8 99 100 A L S < S+ 0 0 15 -3,-0.9 101,-1.2 -4,-0.5 2,-0.3 -0.042 91.1 71.3-100.6 31.5 -7.8 21.6 298.8 100 101 A D S S- 0 0 93 -3,-0.2 2,-0.1 2,-0.1 -1,-0.1 -0.885 88.1 -13.2-153.6 118.2 -10.2 21.2 295.9 101 102 A G S S+ 0 0 33 -2,-0.3 53,-0.4 99,-0.0 55,-0.1 -0.425 103.2 5.9 96.7-172.3 -12.8 23.6 294.5 102 103 A D > - 0 0 55 -2,-0.1 4,-2.7 1,-0.1 5,-0.2 -0.215 63.0-140.7 -49.5 128.5 -14.5 26.7 295.7 103 104 A Y H > S+ 0 0 5 1,-0.2 4,-2.7 326,-0.2 -1,-0.1 0.935 97.9 52.0 -60.1 -51.9 -12.9 27.9 299.0 104 105 A V H 4 S+ 0 0 0 325,-0.2 -1,-0.2 1,-0.2 -2,-0.1 0.814 117.0 40.6 -59.2 -30.4 -16.1 29.0 300.8 105 106 A N H 4 S+ 0 0 99 1,-0.1 -1,-0.2 -3,-0.1 -2,-0.2 0.853 116.0 49.0 -86.4 -35.4 -17.7 25.6 300.0 106 107 A A H < S+ 0 0 16 -4,-2.7 -2,-0.2 -8,-0.1 -3,-0.2 0.907 90.2 92.0 -70.5 -42.6 -14.6 23.4 300.7 107 108 A V < + 0 0 0 -4,-2.7 2,-0.3 -5,-0.2 3,-0.0 -0.199 49.7 177.0 -60.6 141.1 -13.6 24.9 304.1 108 109 A T > - 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l 0 504B 7 -44,-1.1 -42,-0.5 -2,-1.0 59,-0.2 -0.412 14.7-119.9 -80.4 154.9 -8.3 50.0 312.4 447 190 B G - 0 0 8 57,-1.6 -1,-0.1 1,-0.2 59,-0.1 -0.327 53.7 -56.9 -85.7 174.0 -5.9 51.7 314.7 448 191 B P - 0 0 14 0, 0.0 2,-0.4 0, 0.0 29,-0.3 -0.247 60.2-179.0 -54.0 130.1 -5.9 51.4 318.6 449 192 B I - 0 0 19 -3,-0.1 2,-1.3 27,-0.1 5,-0.1 -0.993 34.9-114.0-135.2 140.1 -9.2 52.4 320.0 450 193 B R + 0 0 184 -2,-0.4 2,-0.1 3,-0.1 11,-0.0 -0.603 62.9 136.9 -75.7 92.9 -10.3 52.5 323.7 451 194 B T - 0 0 34 -2,-1.3 -175,-0.1 1,-0.0 4,-0.1 -0.250 66.6 -88.8-116.9-154.2 -13.0 49.8 323.8 452 195 B L S > S+ 0 0 78 2,-0.1 3,-0.8 -2,-0.1 4,-0.1 0.869 122.2 40.6 -91.5 -43.5 -13.9 47.0 326.2 453 196 B A G > S+ 0 0 83 1,-0.2 3,-1.5 2,-0.2 4,-0.3 0.648 99.7 75.8 -79.6 -16.0 -11.7 44.2 324.8 454 197 B A G > S+ 0 0 12 1,-0.3 3,-0.7 2,-0.2 -1,-0.2 0.665 85.6 65.4 -68.7 -15.5 -8.8 46.6 324.2 455 198 B S G < S+ 0 0 95 -3,-0.8 -1,-0.3 1,-0.2 -2,-0.2 0.601 84.8 72.5 -82.1 -11.8 -8.2 46.4 328.0 456 199 B G G < S+ 0 0 49 -3,-1.5 2,-0.5 -4,-0.1 -1,-0.2 0.664 80.2 85.8 -76.5 -16.0 -7.3 42.8 327.8 457 200 B I S < S- 0 0 29 -3,-0.7 -99,-0.1 -4,-0.3 3,-0.1 -0.774 88.9-116.3 -90.0 123.4 -4.0 43.6 326.1 458 201 B K S S+ 0 0 90 -101,-1.2 -2,-0.1 -2,-0.5 -1,-0.1 -0.233 92.5 11.6 -57.6 144.1 -1.3 44.4 328.7 459 202 B D S S+ 0 0 104 -4,-0.1 4,-0.2 1,-0.1 -1,-0.2 0.969 78.5 142.4 48.5 76.3 0.1 48.0 328.5 460 203 B F > + 0 0 30 2,-0.1 4,-1.2 -3,-0.1 5,-0.2 0.694 58.9 66.4-111.6 -35.4 -2.6 49.5 326.3 461 204 B R H > S+ 0 0 186 1,-0.2 4,-0.8 2,-0.2 -3,-0.0 0.789 110.3 42.2 -57.6 -26.1 -3.0 52.9 327.8 462 205 B K H > S+ 0 0 117 2,-0.2 4,-1.4 1,-0.2 -1,-0.2 0.839 104.2 62.5 -87.9 -39.4 0.6 53.5 326.7 463 206 B M H > S+ 0 0 35 -4,-0.2 4,-1.0 1,-0.2 -2,-0.2 0.675 106.9 48.9 -59.8 -17.7 0.2 51.9 323.2 464 207 B L H X S+ 0 0 19 -4,-1.2 4,-1.3 2,-0.2 -1,-0.2 0.839 106.1 52.7 -89.9 -40.3 -2.4 54.6 322.5 465 208 B A H X S+ 0 0 62 -4,-0.8 4,-1.2 -5,-0.2 -2,-0.2 0.706 109.2 54.4 -68.3 -20.0 -0.2 57.6 323.7 466 209 B H H X S+ 0 0 113 -4,-1.4 4,-0.8 2,-0.2 3,-0.2 0.937 109.0 42.8 -78.5 -52.0 2.4 56.3 321.3 467 210 B C H X S+ 0 0 5 -4,-1.0 4,-1.6 1,-0.2 8,-0.3 0.750 107.1 71.7 -65.2 -20.4 0.3 56.2 318.2 468 211 B E H < S+ 0 0 83 -4,-1.3 -1,-0.2 1,-0.2 -2,-0.2 0.968 108.9 24.4 -57.3 -61.5 -0.9 59.5 319.5 469 212 B A H < S+ 0 0 63 -4,-1.2 -1,-0.2 -3,-0.2 -2,-0.2 0.367 124.7 52.0 -90.2 3.2 2.2 61.6 318.8 470 213 B V H < S+ 0 0 25 -4,-0.8 -2,-0.2 -3,-0.1 -1,-0.2 0.604 83.3 100.5-110.8 -20.2 3.6 59.4 316.0 471 214 B T S >< S- 0 0 2 -4,-1.6 3,-3.0 -5,-0.2 36,-0.1 -0.524 76.5-128.9 -72.7 128.9 0.5 59.2 313.8 472 215 B P T 3 S+ 0 0 58 0, 0.0 35,-0.2 0, 0.0 -1,-0.1 0.836 111.1 48.1 -42.5 -47.5 0.6 61.6 310.8 473 216 B I T 3 S- 0 0 77 33,-1.3 34,-0.1 2,-0.2 3,-0.1 0.515 110.6-127.8 -76.4 -2.0 -2.8 63.1 311.6 474 217 B R S < S+ 0 0 142 -3,-3.0 2,-0.3 32,-0.2 -6,-0.1 0.892 77.4 67.9 57.2 48.0 -1.6 63.5 315.2 475 218 B R S S- 0 0 95 -8,-0.3 -2,-0.2 31,-0.1 2,-0.2 -0.899 82.9-102.3-179.9 156.0 -4.5 61.8 316.9 476 219 B T - 0 0 32 -2,-0.3 2,-0.1 1,-0.1 -27,-0.1 -0.514 44.0 -98.6 -88.6 161.1 -6.0 58.3 317.1 477 220 B V - 0 0 10 -29,-0.3 2,-0.2 -2,-0.2 -1,-0.1 -0.399 33.5-140.4 -77.5 157.3 -9.0 57.2 315.2 478 221 B T > - 0 0 47 -2,-0.1 4,-1.9 -29,-0.1 5,-0.2 -0.694 29.4-105.7-111.9 166.6 -12.5 57.1 316.7 479 222 B I H > S+ 0 0 24 -2,-0.2 4,-2.3 1,-0.2 5,-0.1 0.767 124.1 59.7 -64.3 -19.5 -15.2 54.6 316.2 480 223 B E H > S+ 0 0 106 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.936 101.3 51.5 -70.9 -44.9 -16.8 57.3 314.1 481 224 B D H > S+ 0 0 42 1,-0.2 4,-1.5 2,-0.2 -2,-0.2 0.925 113.9 44.7 -55.3 -46.2 -13.8 57.3 311.7 482 225 B V H X S+ 0 0 0 -4,-1.9 4,-2.2 1,-0.2 -1,-0.2 0.891 109.5 55.5 -66.5 -41.0 -14.2 53.5 311.4 483 226 B G H X S+ 0 0 0 -4,-2.3 4,-3.1 1,-0.2 5,-0.2 0.923 106.7 50.3 -58.4 -46.1 -17.9 53.7 311.0 484 227 B N H X S+ 0 0 68 -4,-2.5 4,-1.8 1,-0.2 -1,-0.2 0.891 112.3 46.9 -59.8 -41.6 -17.7 56.1 308.0 485 228 B S H X S+ 0 0 37 -4,-1.5 4,-2.4 -5,-0.2 -1,-0.2 0.830 114.5 47.0 -70.8 -32.8 -15.1 53.8 306.3 486 229 B A H X S+ 0 0 0 -4,-2.2 4,-1.2 2,-0.2 -2,-0.2 0.886 108.6 54.0 -75.9 -39.8 -17.2 50.7 306.9 487 230 B A H < S+ 0 0 0 -4,-3.1 3,-0.3 -5,-0.2 4,-0.3 0.928 114.2 43.8 -58.4 -42.7 -20.4 52.4 305.7 488 231 B F H >< S+ 0 0 79 -4,-1.8 3,-1.8 -5,-0.2 6,-0.5 0.940 109.7 53.4 -67.4 -49.5 -18.6 53.2 302.5 489 232 B L H 3< S+ 0 0 9 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.671 113.4 46.2 -61.1 -16.0 -16.9 49.8 302.1 490 233 B C T 3< S+ 0 0 2 -4,-1.2 -1,-0.3 -3,-0.3 -2,-0.2 0.430 100.7 85.6-105.1 -0.2 -20.4 48.3 302.4 491 234 B S S X S- 0 0 0 -3,-1.8 3,-1.5 -4,-0.3 -230,-0.1 -0.490 91.5-108.0 -96.8 167.6 -22.1 50.7 300.0 492 235 B D G > S+ 0 0 92 -232,-0.5 3,-1.0 1,-0.3 -231,-0.1 0.527 110.4 80.2 -72.2 -3.2 -22.4 50.6 296.2 493 236 B L G 3 S+ 0 0 99 1,-0.2 3,-0.3 -5,-0.2 -1,-0.3 0.736 91.1 49.8 -72.8 -23.8 -19.9 53.5 296.1 494 237 B S G X S+ 0 0 1 -3,-1.5 3,-2.5 -6,-0.5 -1,-0.2 -0.047 70.5 133.5-104.5 31.1 -17.1 51.0 296.7 495 238 B A T < S+ 0 0 69 -3,-1.0 -1,-0.2 1,-0.3 -2,-0.1 0.675 72.4 50.4 -53.8 -21.7 -18.2 48.7 293.8 496 239 B G T 3 S+ 0 0 80 -3,-0.3 2,-0.5 -4,-0.1 -1,-0.3 0.274 92.8 88.7-103.6 12.5 -14.7 48.5 292.5 497 240 B I < + 0 0 55 -3,-2.5 2,-0.3 -8,-0.1 -3,-0.1 -0.943 47.7 144.8-116.1 120.9 -13.0 47.5 295.8 498 241 B S + 0 0 57 -2,-0.5 -56,-0.2 -58,-0.1 3,-0.1 -0.979 59.4 17.5-156.3 141.0 -12.7 43.9 296.9 499 242 B G S S+ 0 0 18 -58,-3.3 2,-0.2 -2,-0.3 -57,-0.2 0.619 91.4 138.1 75.5 14.6 -10.2 41.7 298.7 500 243 B E - 0 0 111 -59,-0.3 -57,-2.5 -73,-0.1 2,-0.5 -0.636 48.3-155.8 -98.5 149.9 -8.7 44.8 300.1 501 244 B V E -l 443 0B 21 -2,-0.2 2,-0.4 -59,-0.2 -57,-0.2 -0.928 20.8-168.5-120.8 98.5 -7.4 45.7 303.6 502 245 B V E -l 444 0B 55 -59,-1.9 -57,-2.6 -2,-0.5 2,-0.5 -0.780 17.9-129.3 -94.3 131.7 -7.5 49.5 304.0 503 246 B H E -l 445 0B 71 -2,-0.4 2,-0.4 -59,-0.2 -57,-0.2 -0.666 22.6-178.5 -84.4 126.5 -5.8 51.0 306.9 504 247 B V E +l 446 0B 17 -59,-2.1 -57,-1.6 -2,-0.5 -27,-0.1 -0.693 51.5 108.8-119.7 69.0 -7.9 53.5 309.0 505 248 B D S > S- 0 0 14 -2,-0.4 3,-0.8 -59,-0.2 -1,-0.1 0.199 94.1-102.6-129.0 11.7 -5.1 54.3 311.4 506 249 B G T 3 S- 0 0 18 1,-0.2 -33,-1.3 -3,-0.2 -32,-0.2 0.754 76.2 -58.6 71.6 24.0 -4.4 57.9 310.3 507 250 B G T > S+ 0 0 20 -35,-0.2 3,-1.1 -36,-0.1 4,-0.3 0.475 96.7 135.6 85.8 2.8 -1.2 56.9 308.5 508 251 B F G X S+ 0 0 36 -3,-0.8 3,-0.8 1,-0.3 -2,-0.1 0.837 70.7 51.7 -51.5 -38.8 0.5 55.4 311.5 509 252 B S G 3 S+ 0 0 12 1,-0.2 -1,-0.3 3,-0.0 -3,-0.0 0.710 103.0 56.2 -74.0 -24.5 1.7 52.4 309.5 510 253 B I G < S+ 0 0 136 -3,-1.1 2,-0.3 2,-0.0 -1,-0.2 0.334 98.6 76.6 -93.0 10.0 3.3 54.2 306.6 511 254 B A < - 0 0 26 -3,-0.8 2,-0.3 -4,-0.3 3,-0.1 -0.811 57.7-167.8-117.7 158.0 5.6 56.2 308.9 512 255 B A + 0 0 79 -2,-0.3 3,-0.1 1,-0.1 -3,-0.0 -0.952 62.0 0.2-152.6 128.5 8.8 55.3 310.7 513 256 B M + 0 0 176 -2,-0.3 2,-2.1 1,-0.2 -1,-0.1 0.929 56.6 175.7 65.2 52.0 10.9 57.0 313.4 514 257 B N 0 0 53 1,-0.2 -1,-0.2 -3,-0.1 -43,-0.0 -0.379 360.0 360.0 -83.5 60.6 8.9 60.1 314.0 515 258 B E 0 0 226 -2,-2.1 -1,-0.2 -3,-0.1 -2,-0.0 0.936 360.0 360.0 59.3 360.0 11.3 61.0 316.9