==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSCRIPTION REGULATOR/DNA 19-FEB-02 1L1M . COMPND 2 MOLECULE: LACTOSE OPERON REPRESSOR; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR C.G.KALODIMOS,A.M.J.J.BONVIN,R.K.SALINAS,R.WECHSELBERGER, . 124 2 1 0 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9153.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 77 62.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 5 4.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 7 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 55 44.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 6.5 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 0 0 0 2 3 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 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 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 1 A M 0 0 180 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 139.1 3.7 -14.6 14.5 2 2 A K - 0 0 171 44,-0.1 2,-1.8 43,-0.1 46,-0.1 -0.873 360.0-151.6-108.1 98.8 5.6 -11.3 14.3 3 3 A P - 0 0 65 0, 0.0 2,-0.2 0, 0.0 44,-0.1 -0.521 18.2-157.9 -71.7 86.2 5.7 -10.1 10.6 4 4 A V - 0 0 11 -2,-1.8 44,-0.7 42,-0.5 2,-0.2 -0.482 7.6-155.1 -68.8 132.6 9.0 -8.1 10.8 5 5 A T >> - 0 0 46 -2,-0.2 4,-1.6 42,-0.1 3,-0.7 -0.574 32.5-102.4-105.5 169.6 9.2 -5.5 8.1 6 6 A L H 3> S+ 0 0 38 1,-0.2 4,-2.0 2,-0.2 14,-0.2 0.705 122.5 61.2 -64.0 -17.0 12.3 -3.9 6.5 7 7 A Y H 3> S+ 0 0 129 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.861 101.3 50.6 -76.8 -35.6 11.4 -0.9 8.7 8 8 A D H <> S+ 0 0 74 -3,-0.7 4,-1.5 2,-0.2 -2,-0.2 0.886 113.8 44.9 -69.3 -37.6 11.9 -2.9 11.8 9 9 A V H X S+ 0 0 0 -4,-1.6 4,-2.8 2,-0.2 5,-0.3 0.909 112.3 50.9 -71.6 -43.6 15.3 -4.1 10.6 10 10 A A H X>S+ 0 0 6 -4,-2.0 5,-2.3 1,-0.2 4,-1.0 0.840 110.0 51.6 -62.0 -33.9 16.3 -0.6 9.5 11 11 A E H <5S+ 0 0 169 -4,-1.9 -1,-0.2 3,-0.2 -2,-0.2 0.850 112.6 44.8 -72.0 -34.8 15.3 0.7 12.9 12 12 A Y H <5S+ 0 0 128 -4,-1.5 -2,-0.2 1,-0.2 -1,-0.2 0.884 119.0 40.5 -77.6 -39.3 17.5 -1.9 14.6 13 13 A A H <5S- 0 0 13 -4,-2.8 -2,-0.2 -5,-0.1 -1,-0.2 0.616 108.7-122.6 -84.5 -13.8 20.5 -1.6 12.4 14 14 A G T <5S+ 0 0 64 -4,-1.0 -3,-0.2 -5,-0.3 2,-0.2 0.859 74.3 111.1 73.8 36.4 20.1 2.2 12.3 15 15 A V S - 0 0 50 -2,-0.2 4,-2.1 1,-0.1 3,-0.2 -0.690 30.6-122.1-100.2 155.9 17.2 2.9 5.9 17 17 A Y H > S+ 0 0 125 -2,-0.3 4,-2.5 1,-0.2 5,-0.2 0.816 117.2 57.2 -64.4 -27.6 14.5 0.5 4.8 18 18 A Q H > S+ 0 0 79 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.885 104.3 51.4 -68.0 -38.3 16.0 0.9 1.3 19 19 A T H > S+ 0 0 31 2,-0.2 4,-1.7 1,-0.2 -2,-0.2 0.930 110.2 49.0 -63.4 -45.6 19.4 -0.3 2.7 20 20 A V H X S+ 0 0 0 -4,-2.1 4,-2.6 1,-0.2 3,-0.4 0.941 111.6 48.4 -58.1 -49.9 17.7 -3.3 4.3 21 21 A S H X S+ 0 0 32 -4,-2.5 4,-2.6 1,-0.3 5,-0.2 0.854 109.2 54.0 -60.4 -35.7 15.9 -4.2 1.0 22 22 A R H X>S+ 0 0 66 -4,-2.2 4,-2.2 2,-0.2 5,-0.8 0.829 110.7 46.7 -68.8 -30.7 19.2 -3.8 -0.8 23 23 A V H <5S+ 0 0 3 -4,-1.7 -2,-0.2 -3,-0.4 -1,-0.2 0.882 113.0 47.7 -76.9 -41.6 20.8 -6.3 1.5 24 24 A V H <5S+ 0 0 37 -4,-2.6 -2,-0.2 1,-0.2 -3,-0.2 0.902 119.9 39.3 -65.0 -41.7 17.9 -8.7 1.3 25 25 A N H <5S- 0 0 87 -4,-2.6 -2,-0.2 -5,-0.2 -1,-0.2 0.879 92.3-151.9 -74.9 -40.9 17.9 -8.4 -2.5 26 26 A Q T <5 + 0 0 89 -4,-2.2 -3,-0.2 -5,-0.2 -4,-0.1 0.995 53.5 116.9 62.5 64.6 21.7 -8.3 -2.9 27 27 A A < - 0 0 89 -5,-0.8 2,-0.3 1,-0.3 3,-0.1 0.559 68.0 -30.3-121.8 -84.2 21.8 -6.3 -6.1 28 28 A S S S+ 0 0 72 1,-0.1 -1,-0.3 3,-0.0 -2,-0.1 -0.917 106.0 40.8-142.3 168.0 23.4 -2.8 -6.2 29 29 A H S S+ 0 0 142 -2,-0.3 2,-0.5 1,-0.2 -1,-0.1 0.736 83.1 126.8 65.3 26.0 24.1 0.2 -4.0 30 30 A V - 0 0 41 -3,-0.1 2,-0.3 -8,-0.1 -1,-0.2 -0.958 45.0-157.5-120.6 129.2 24.9 -2.0 -1.1 31 31 A S > - 0 0 45 -2,-0.5 4,-2.4 1,-0.1 3,-0.2 -0.719 26.8-123.5 -98.6 152.9 28.1 -1.8 1.0 32 32 A A H > S+ 0 0 62 -2,-0.3 4,-2.3 1,-0.2 5,-0.2 0.829 110.0 63.7 -62.7 -31.0 29.4 -4.8 3.0 33 33 A K H > S+ 0 0 171 1,-0.2 4,-0.6 2,-0.2 -1,-0.2 0.940 112.5 31.6 -57.4 -52.4 29.3 -2.5 6.1 34 34 A T H > S+ 0 0 30 2,-0.2 4,-2.5 -3,-0.2 5,-0.2 0.824 113.9 62.8 -77.2 -32.2 25.6 -2.1 6.0 35 35 A R H X S+ 0 0 105 -4,-2.4 4,-2.5 1,-0.2 5,-0.2 0.943 106.5 43.3 -58.3 -49.8 24.9 -5.6 4.5 36 36 A E H X S+ 0 0 137 -4,-2.3 4,-0.7 1,-0.2 -1,-0.2 0.717 113.7 53.4 -70.1 -20.8 26.4 -7.3 7.6 37 37 A K H X S+ 0 0 104 -4,-0.6 4,-1.9 -5,-0.2 -1,-0.2 0.855 111.6 43.7 -82.1 -35.3 24.6 -4.9 9.8 38 38 A V H X S+ 0 0 0 -4,-2.5 4,-2.9 2,-0.2 -2,-0.2 0.901 112.1 51.7 -75.5 -42.2 21.2 -5.6 8.3 39 39 A E H < S+ 0 0 79 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.796 113.7 46.9 -64.8 -27.5 21.7 -9.4 8.1 40 40 A A H >X S+ 0 0 49 -4,-0.7 4,-0.8 -5,-0.2 3,-0.6 0.869 113.0 47.2 -80.5 -39.2 22.5 -9.2 11.8 41 41 A A H >X S+ 0 0 3 -4,-1.9 4,-1.8 1,-0.2 3,-0.7 0.894 108.9 53.8 -69.7 -39.7 19.6 -7.0 12.7 42 42 A M H 3<>S+ 0 0 34 -4,-2.9 5,-2.9 1,-0.2 -1,-0.2 0.583 105.8 56.9 -71.2 -8.4 17.1 -9.1 10.8 43 43 A A H <45S+ 0 0 70 -3,-0.6 -1,-0.2 3,-0.2 -2,-0.2 0.705 104.9 50.4 -92.4 -25.0 18.4 -12.1 12.8 44 44 A E H <<5S+ 0 0 127 -4,-0.8 -2,-0.2 -3,-0.7 -3,-0.1 0.942 121.0 31.3 -75.8 -52.4 17.6 -10.4 16.1 45 45 A L T <5S- 0 0 57 -4,-1.8 -1,-0.2 -37,-0.0 -2,-0.1 0.529 110.6-119.9 -83.8 -8.5 14.0 -9.5 15.3 46 46 A N T 5 - 0 0 117 -5,-0.3 -42,-0.5 1,-0.1 2,-0.3 0.994 35.6-156.0 63.6 65.0 13.6 -12.6 13.0 47 47 A Y < - 0 0 29 -5,-2.9 -1,-0.1 -44,-0.1 -42,-0.1 -0.553 7.2-155.8 -77.1 133.4 12.8 -10.7 9.9 48 48 A I - 0 0 72 -44,-0.7 2,-0.2 -2,-0.3 -42,-0.1 -0.937 16.3-131.7-114.5 109.5 10.9 -12.5 7.2 49 49 A P - 0 0 48 0, 0.0 2,-0.8 0, 0.0 3,-0.1 -0.419 20.4-133.6 -60.8 123.3 11.3 -11.2 3.6 50 50 A N > - 0 0 61 -2,-0.2 4,-1.2 1,-0.2 5,-0.1 -0.719 24.0-178.5 -85.6 109.6 7.9 -10.8 2.0 51 51 A R H > S+ 0 0 150 -2,-0.8 4,-2.1 2,-0.2 -1,-0.2 0.772 83.7 57.4 -76.4 -26.1 8.0 -12.2 -1.5 52 52 A a H > S+ 0 0 39 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.898 107.8 46.0 -70.8 -40.5 4.4 -11.2 -2.1 53 53 A A H > S+ 0 0 21 2,-0.2 4,-3.4 1,-0.2 -1,-0.2 0.831 111.1 54.6 -69.3 -31.5 5.2 -7.6 -1.4 54 54 A Q H X S+ 0 0 74 -4,-1.2 4,-2.2 2,-0.2 -2,-0.2 0.899 106.7 49.7 -67.8 -42.9 8.2 -8.0 -3.6 55 55 A Q H < S+ 0 0 108 -4,-2.1 -1,-0.2 2,-0.2 -2,-0.2 0.859 116.1 43.9 -63.3 -36.6 6.0 -9.2 -6.5 56 56 A L H >< S+ 0 0 61 -4,-1.7 3,-2.0 3,-0.2 4,-0.5 0.938 112.9 49.3 -72.8 -50.7 3.7 -6.3 -5.9 57 57 A A H 3< S+ 0 0 91 -4,-3.4 -2,-0.2 1,-0.3 -3,-0.2 0.834 112.3 49.7 -58.4 -34.5 6.5 -3.7 -5.5 58 58 A G T 3< S- 0 0 59 -4,-2.2 -1,-0.3 -5,-0.2 -2,-0.2 0.074 134.9 -86.8 -93.0 24.2 8.0 -5.0 -8.7 59 59 A K < - 0 0 166 -3,-2.0 -3,-0.2 1,-0.1 -2,-0.2 0.890 48.8 -95.8 69.6 104.6 4.7 -4.8 -10.5 60 60 A Q - 0 0 98 -4,-0.5 2,-0.3 1,-0.0 -4,-0.1 -0.263 53.3-177.0 -51.9 113.1 2.5 -7.8 -10.0 61 61 A S 0 0 92 1,-0.2 -1,-0.0 -6,-0.1 -3,-0.0 -0.780 360.0 360.0-113.8 161.1 3.0 -10.0 -13.1 62 62 A L 0 0 234 -2,-0.3 -1,-0.2 3,-0.0 3,-0.0 0.758 360.0 360.0-101.3 360.0 1.5 -13.3 -14.2 63 !* 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 64 1 B M 0 0 190 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 130.8 -3.6 -19.6 -9.1 65 2 B K - 0 0 161 1,-0.1 46,-0.0 2,-0.0 -3,-0.0 0.988 360.0-165.7 56.8 69.9 -5.8 -17.0 -10.8 66 3 B P - 0 0 73 0, 0.0 2,-0.4 0, 0.0 44,-0.1 -0.219 14.1-124.3 -78.8 172.5 -7.0 -15.0 -7.7 67 4 B V - 0 0 14 44,-1.2 44,-0.2 42,-0.1 2,-0.1 -0.979 19.0-144.6-123.3 130.7 -9.8 -12.5 -7.5 68 5 B T > - 0 0 26 -2,-0.4 4,-1.3 44,-0.1 3,-0.3 -0.402 26.4-116.5 -88.6 167.8 -9.4 -9.0 -6.3 69 6 B L H > S+ 0 0 21 1,-0.2 4,-1.4 2,-0.2 14,-0.1 0.625 118.3 64.6 -77.0 -8.5 -11.9 -7.0 -4.3 70 7 B Y H > S+ 0 0 133 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.857 97.2 51.6 -78.4 -39.0 -11.8 -4.8 -7.4 71 8 B D H > S+ 0 0 59 -3,-0.3 4,-2.3 2,-0.2 5,-0.2 0.893 108.1 52.8 -64.4 -41.6 -13.3 -7.6 -9.6 72 9 B V H X S+ 0 0 0 -4,-1.3 4,-2.3 2,-0.2 -1,-0.2 0.912 111.7 45.3 -60.4 -44.9 -16.1 -8.0 -7.1 73 10 B A H X>S+ 0 0 2 -4,-1.4 5,-2.1 2,-0.2 4,-1.8 0.929 111.4 52.3 -65.0 -46.8 -16.9 -4.3 -7.2 74 11 B E H <5S+ 0 0 154 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.880 114.0 43.0 -58.1 -42.1 -16.7 -4.2 -11.0 75 12 B Y H <5S+ 0 0 129 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.891 113.0 51.7 -72.2 -41.0 -19.1 -7.1 -11.4 76 13 B A H <5S- 0 0 19 -4,-2.3 -2,-0.2 -5,-0.2 -1,-0.2 0.750 110.6-123.8 -67.4 -23.6 -21.5 -5.8 -8.7 77 14 B G T <5S+ 0 0 66 -4,-1.8 2,-0.2 1,-0.3 -3,-0.2 0.705 73.7 109.9 85.4 22.4 -21.5 -2.4 -10.5 78 15 B V S > - 0 0 68 -2,-0.2 3,-1.2 1,-0.1 4,-0.7 -0.433 38.5-117.7 -72.5 152.7 -17.2 1.3 -6.4 80 17 B Y H 3> S+ 0 0 95 1,-0.3 4,-1.4 2,-0.2 3,-0.3 0.767 118.0 59.8 -63.0 -22.5 -14.4 -0.9 -5.0 81 18 B Q H 3> S+ 0 0 128 1,-0.2 4,-1.9 2,-0.2 -1,-0.3 0.774 92.4 65.9 -74.1 -26.8 -14.9 1.1 -1.8 82 19 B T H <> S+ 0 0 27 -3,-1.2 4,-2.0 1,-0.2 -1,-0.2 0.814 101.3 50.3 -63.7 -28.8 -18.4 -0.2 -1.7 83 20 B V H X S+ 0 0 0 -4,-0.7 4,-3.1 -3,-0.3 5,-0.3 0.940 105.0 54.3 -73.9 -49.1 -16.9 -3.6 -1.2 84 21 B S H X>S+ 0 0 55 -4,-1.4 4,-2.1 2,-0.2 5,-0.7 0.856 109.0 53.6 -48.9 -37.3 -14.6 -2.4 1.6 85 22 B R H <5S+ 0 0 96 -4,-1.9 3,-0.4 2,-0.2 -2,-0.2 0.991 110.8 41.0 -62.4 -61.6 -17.9 -1.1 3.2 86 23 B V H <5S+ 0 0 25 -4,-2.0 -2,-0.2 1,-0.3 -1,-0.2 0.853 117.9 50.3 -56.6 -36.5 -19.8 -4.4 3.1 87 24 B V H <5S- 0 0 53 -4,-3.1 -1,-0.3 2,-0.1 -2,-0.2 0.837 137.6 -5.3 -72.5 -33.6 -16.6 -6.2 4.1 88 25 B N T <5S+ 0 0 73 -4,-2.1 2,-1.4 -3,-0.4 -3,-0.2 0.650 129.7 44.1-123.5 -73.3 -16.0 -3.9 7.1 89 26 B Q < + 0 0 112 -5,-0.7 -1,-0.2 1,-0.2 -2,-0.1 -0.652 55.4 179.2 -87.7 86.0 -18.2 -0.9 7.6 90 27 B A > + 0 0 52 -2,-1.4 3,-1.0 -4,-0.2 -1,-0.2 0.601 52.7 106.8 -61.4 -12.0 -21.7 -2.3 7.0 91 28 B S T 3 S+ 0 0 60 1,-0.2 3,-0.1 -6,-0.2 -3,-0.1 -0.379 79.2 21.3 -68.4 150.1 -22.9 1.2 7.8 92 29 B H T 3 S+ 0 0 152 1,-0.2 2,-0.5 -2,-0.1 -1,-0.2 0.773 99.6 119.2 60.3 25.6 -24.1 3.3 4.9 93 30 B V < - 0 0 11 -3,-1.0 -1,-0.2 -8,-0.1 2,-0.0 -0.929 55.1-150.0-126.5 105.4 -24.7 0.0 3.1 94 31 B S > - 0 0 71 -2,-0.5 4,-2.7 1,-0.1 5,-0.2 -0.340 26.9-114.4 -69.1 154.8 -28.2 -0.8 2.0 95 32 B A H > S+ 0 0 60 1,-0.2 4,-3.2 2,-0.2 5,-0.3 0.879 115.2 61.1 -57.1 -38.3 -29.3 -4.4 1.9 96 33 B K H > S+ 0 0 154 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.947 112.0 34.8 -53.2 -56.7 -29.7 -4.0 -1.9 97 34 B T H > S+ 0 0 35 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.881 116.9 55.7 -67.2 -39.3 -26.0 -3.2 -2.5 98 35 B R H X S+ 0 0 91 -4,-2.7 4,-2.4 1,-0.2 -2,-0.2 0.920 107.9 47.9 -59.3 -47.2 -24.9 -5.5 0.3 99 36 B E H X S+ 0 0 125 -4,-3.2 4,-2.2 1,-0.2 -1,-0.2 0.883 110.7 51.8 -62.5 -40.5 -26.6 -8.5 -1.3 100 37 B K H X S+ 0 0 110 -4,-1.6 4,-2.1 -5,-0.3 -1,-0.2 0.910 111.5 45.9 -64.8 -43.4 -25.2 -7.7 -4.7 101 38 B V H X S+ 0 0 0 -4,-2.3 4,-1.4 2,-0.2 -2,-0.2 0.911 112.2 51.3 -65.7 -43.4 -21.6 -7.5 -3.4 102 39 B E H < S+ 0 0 102 -4,-2.4 4,-0.4 1,-0.2 -2,-0.2 0.887 112.3 46.5 -60.2 -41.3 -22.1 -10.8 -1.4 103 40 B A H >X S+ 0 0 56 -4,-2.2 4,-1.6 1,-0.2 3,-1.4 0.874 106.5 58.4 -69.5 -36.8 -23.4 -12.5 -4.5 104 41 B A H 3X S+ 0 0 1 -4,-2.1 4,-2.4 1,-0.3 5,-0.4 0.816 93.8 67.2 -62.5 -30.5 -20.5 -11.2 -6.6 105 42 B M H 3<>S+ 0 0 53 -4,-1.4 5,-2.4 1,-0.2 -1,-0.3 0.778 108.0 39.1 -61.2 -26.1 -18.1 -12.8 -4.2 106 43 B A H <45S+ 0 0 75 -3,-1.4 -1,-0.2 -4,-0.4 -2,-0.2 0.768 110.8 58.7 -93.4 -30.9 -19.4 -16.2 -5.5 107 44 B E H <5S+ 0 0 118 -4,-1.6 -2,-0.2 1,-0.2 -3,-0.1 0.956 120.5 26.6 -62.8 -52.3 -19.7 -15.1 -9.2 108 45 B L T <5S- 0 0 49 -4,-2.4 -1,-0.2 -36,-0.0 -2,-0.2 0.650 109.3-121.9 -84.4 -15.4 -16.0 -14.2 -9.6 109 46 B N T 5 - 0 0 100 -5,-0.4 -3,-0.2 -4,-0.2 -42,-0.1 0.973 32.4-133.3 67.4 58.2 -15.1 -16.7 -6.8 110 47 B Y < + 0 0 39 -5,-2.4 -1,-0.1 -6,-0.2 -42,-0.1 -0.213 32.7 176.3 -50.8 113.1 -13.4 -13.9 -4.8 111 48 B I - 0 0 64 -44,-0.2 -44,-1.2 -3,-0.1 3,-0.2 -0.881 33.8-121.9-123.2 94.4 -10.0 -15.0 -3.5 112 49 B P - 0 0 53 0, 0.0 2,-1.1 0, 0.0 -44,-0.1 0.101 30.4 -97.5 -38.7 138.8 -8.4 -12.1 -1.7 113 50 B N >> - 0 0 25 1,-0.2 4,-3.1 -46,-0.1 5,-0.6 -0.483 36.0-163.9 -62.6 97.1 -5.0 -10.8 -2.9 114 51 B R H >5S+ 0 0 186 -2,-1.1 4,-0.7 -3,-0.2 -1,-0.2 0.819 87.8 39.5 -55.3 -32.9 -2.8 -12.7 -0.5 115 52 B a H >5S+ 0 0 20 2,-0.1 4,-1.6 3,-0.1 -1,-0.2 0.960 122.2 36.9 -81.7 -56.8 0.1 -10.4 -1.4 116 53 B A H >5S+ 0 0 24 2,-0.2 4,-3.0 1,-0.2 5,-0.2 0.860 120.3 46.9 -66.5 -38.9 -1.7 -7.0 -1.7 117 54 B Q H X>S+ 0 0 37 -4,-3.1 5,-2.7 2,-0.2 4,-2.3 0.938 111.5 49.0 -71.2 -46.9 -4.1 -7.6 1.2 118 55 B Q H <