==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSCRIPTION/DNA 30-JAN-09 2KEK . COMPND 2 MOLECULE: LACTOSE OPERON REPRESSOR; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR J.ROMANUKA,G.FOLKERS,N.BIRIS,E.TISHCHENKO,H.WIENK,R.KAPTEIN, . 124 2 1 0 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9922.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 78 62.9 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 . 12 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 9 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 51 41.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 4.8 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 1 0 1 0 3 1 1 0 0 0 1 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 0 147 0, 0.0 123,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 153.6 2.7 -3.2 18.1 2 2 A K - 0 0 164 1,-0.1 2,-2.0 2,-0.1 0, 0.0 -0.514 360.0-145.1 -69.6 117.6 5.9 -1.3 17.4 3 3 A P + 0 0 98 0, 0.0 2,-1.1 0, 0.0 5,-0.1 -0.363 39.8 156.4 -81.2 59.4 5.9 -0.3 13.7 4 4 A V + 0 0 31 -2,-2.0 44,-0.4 41,-0.1 2,-0.1 -0.754 13.8 152.6 -90.6 98.5 9.7 -0.7 13.3 5 5 A T >> - 0 0 51 -2,-1.1 4,-1.8 42,-0.1 3,-1.0 -0.376 66.6 -65.4-110.4-168.4 10.3 -1.3 9.7 6 6 A L H 3> S+ 0 0 37 1,-0.2 4,-0.5 2,-0.2 14,-0.2 0.659 130.7 62.0 -54.1 -16.3 13.3 -0.7 7.3 7 7 A Y H 3> S+ 0 0 143 2,-0.2 4,-0.9 1,-0.1 -1,-0.2 0.876 105.3 42.7 -80.0 -37.5 12.7 3.1 8.0 8 8 A D H <> S+ 0 0 83 -3,-1.0 4,-1.5 1,-0.2 -2,-0.2 0.859 110.8 54.6 -77.0 -36.3 13.4 2.9 11.7 9 9 A V H X S+ 0 0 1 -4,-1.8 4,-1.3 1,-0.2 -1,-0.2 0.734 98.8 68.2 -69.7 -20.9 16.4 0.6 11.4 10 10 A A H >X>S+ 0 0 9 -4,-0.5 5,-2.6 -5,-0.2 4,-1.5 0.983 104.1 37.3 -62.3 -60.8 17.9 3.2 9.0 11 11 A E H 3<5S+ 0 0 175 -4,-0.9 -1,-0.2 1,-0.3 -2,-0.2 0.864 111.6 61.9 -61.1 -37.1 18.5 5.9 11.5 12 12 A Y H 3<5S+ 0 0 143 -4,-1.5 -1,-0.3 1,-0.2 -2,-0.2 0.821 115.1 33.1 -58.3 -31.3 19.5 3.3 14.1 13 13 A A H <<5S- 0 0 48 -4,-1.3 -1,-0.2 -3,-0.9 -2,-0.2 0.576 115.0-113.8-101.5 -12.5 22.4 2.3 11.9 14 14 A G T <5S+ 0 0 65 -4,-1.5 -3,-0.2 1,-0.3 2,-0.2 0.782 84.1 88.4 84.2 29.0 23.0 5.8 10.4 15 15 A V S - 0 0 65 -2,-0.2 4,-0.6 -3,-0.1 -1,-0.2 -0.188 47.1 -93.3 -94.5-167.9 18.9 4.8 4.7 17 17 A Y H > S+ 0 0 97 1,-0.2 4,-1.1 2,-0.2 -10,-0.1 0.404 117.4 66.7 -90.6 4.8 16.4 2.0 4.3 18 18 A Q H > S+ 0 0 93 2,-0.2 4,-1.3 3,-0.1 -1,-0.2 0.831 95.7 51.8 -91.6 -36.2 18.2 0.6 1.3 19 19 A T H > S+ 0 0 20 2,-0.2 4,-0.5 1,-0.2 -2,-0.2 0.840 110.7 51.3 -67.2 -32.7 21.3 -0.5 3.2 20 20 A V H >< S+ 0 0 3 -4,-0.6 3,-0.9 1,-0.2 4,-0.3 0.957 114.8 40.0 -67.1 -51.0 19.1 -2.3 5.6 21 21 A S H >X S+ 0 0 17 -4,-1.1 4,-1.6 1,-0.2 3,-0.9 0.649 95.0 88.0 -72.5 -16.2 17.2 -4.1 2.8 22 22 A R H 3X>S+ 0 0 129 -4,-1.3 5,-2.8 1,-0.3 4,-1.2 0.848 94.5 39.1 -52.4 -38.7 20.5 -4.6 0.9 23 23 A V H <<5S+ 0 0 22 -3,-0.9 -1,-0.3 -4,-0.5 -2,-0.2 0.595 108.1 64.3 -89.1 -11.8 21.1 -7.9 2.8 24 24 A V H <45S+ 0 0 50 -3,-0.9 -2,-0.2 -4,-0.3 -1,-0.2 0.802 112.2 31.5 -81.7 -28.1 17.4 -9.0 2.7 25 25 A N H <5S- 0 0 115 -4,-1.6 -2,-0.2 -3,-0.1 -3,-0.1 0.914 144.8 -26.5 -96.6 -53.7 17.3 -9.3 -1.1 26 26 A Q T <5 - 0 0 164 -4,-1.2 -3,-0.2 -5,-0.3 -4,-0.1 0.600 66.6-136.4-134.0 -33.5 20.8 -10.3 -2.3 27 27 A A < + 0 0 30 -5,-2.8 3,-0.2 -6,-0.2 -4,-0.2 0.917 45.3 157.5 69.9 47.2 23.4 -9.1 0.3 28 28 A S - 0 0 73 -6,-0.5 2,-1.9 1,-0.2 4,-0.2 0.572 62.3 -17.9 -72.8-135.0 25.9 -7.8 -2.3 29 29 A H + 0 0 131 1,-0.1 2,-1.8 2,-0.1 -1,-0.2 -0.554 67.5 179.5 -77.4 83.8 28.5 -5.1 -1.5 30 30 A V S > S- 0 0 1 -2,-1.9 4,-1.3 -3,-0.2 8,-0.1 -0.530 74.2 -65.8 -86.4 67.9 26.9 -3.8 1.6 31 31 A S T 4 - 0 0 64 -2,-1.8 2,-0.5 1,-0.2 -1,-0.2 0.378 69.3-110.8 67.3 -7.9 29.6 -1.2 2.3 32 32 A A T 4 S+ 0 0 60 1,-0.2 -1,-0.2 -4,-0.2 4,-0.1 0.033 116.0 51.4 75.1 -28.0 31.9 -4.2 2.9 33 33 A K T 4 S+ 0 0 154 -2,-0.5 -1,-0.2 -3,-0.1 -2,-0.2 0.404 108.1 48.7-116.3 -3.7 32.1 -3.4 6.6 34 34 A T S X S+ 0 0 43 -4,-1.3 4,-1.0 2,-0.1 -3,-0.1 -0.046 80.0 98.5-125.6 29.9 28.4 -3.1 7.2 35 35 A R H > S+ 0 0 94 2,-0.2 4,-1.0 1,-0.1 -2,-0.1 0.950 96.3 28.5 -82.5 -48.8 27.2 -6.3 5.6 36 36 A E H > S+ 0 0 81 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.731 113.8 69.0 -82.9 -22.2 26.9 -8.4 8.8 37 37 A K H > S+ 0 0 108 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.940 102.0 42.4 -62.8 -49.3 26.3 -5.3 10.8 38 38 A V H X S+ 0 0 3 -4,-1.0 4,-2.0 2,-0.2 -1,-0.2 0.882 113.7 53.3 -65.6 -38.6 22.8 -4.7 9.3 39 39 A E H X S+ 0 0 85 -4,-1.0 4,-1.8 2,-0.2 -1,-0.2 0.901 111.7 45.7 -60.7 -42.9 22.0 -8.4 9.6 40 40 A A H X S+ 0 0 52 -4,-2.4 4,-3.0 2,-0.2 -2,-0.2 0.926 110.1 53.3 -66.2 -44.8 22.9 -8.4 13.2 41 41 A A H X S+ 0 0 15 -4,-2.5 4,-3.0 1,-0.2 6,-0.4 0.855 106.4 55.3 -58.8 -35.9 20.9 -5.2 13.8 42 42 A M H <>S+ 0 0 48 -4,-2.0 5,-2.4 2,-0.2 4,-0.4 0.948 112.1 40.5 -63.9 -49.0 17.9 -7.0 12.2 43 43 A A H <5S+ 0 0 75 -4,-1.8 3,-0.4 3,-0.2 -2,-0.2 0.893 116.1 52.6 -67.4 -36.8 18.1 -9.9 14.6 44 44 A E H <5S+ 0 0 150 -4,-3.0 -2,-0.2 1,-0.3 -1,-0.2 0.938 115.5 37.5 -66.2 -48.5 18.9 -7.6 17.5 45 45 A L T <5S- 0 0 56 -4,-3.0 -1,-0.3 -5,-0.2 -2,-0.2 0.448 110.1-123.6 -82.2 -0.7 15.9 -5.3 17.0 46 46 A N T 5 - 0 0 137 -3,-0.4 -3,-0.2 -4,-0.4 2,-0.2 0.810 45.8-178.1 61.0 30.3 13.9 -8.3 16.0 47 47 A Y < - 0 0 20 -5,-2.4 -1,-0.2 -6,-0.4 -42,-0.1 -0.421 15.7-153.1 -65.0 126.4 13.2 -6.5 12.8 48 48 A I - 0 0 93 -44,-0.4 2,-2.9 -2,-0.2 -42,-0.1 -0.895 9.5-149.3-109.5 108.3 11.0 -8.5 10.5 49 49 A P - 0 0 24 0, 0.0 5,-0.2 0, 0.0 -44,-0.1 -0.229 50.4-108.5 -68.0 50.6 11.4 -7.8 6.7 50 50 A N - 0 0 38 -2,-2.9 75,-0.0 1,-0.1 -45,-0.0 0.016 19.5-119.5 54.8-160.1 7.7 -8.6 6.2 51 51 A R S S+ 0 0 163 64,-0.1 -1,-0.1 -3,-0.1 64,-0.0 0.410 96.4 12.0-145.1 -40.2 6.5 -11.7 4.4 52 52 A a S >> S+ 0 0 5 63,-0.2 4,-1.4 2,-0.1 3,-0.7 0.490 103.7 84.1-125.2 -7.5 4.5 -10.7 1.4 53 53 A A H 3> S+ 0 0 16 1,-0.2 4,-0.9 2,-0.2 -3,-0.1 0.933 87.1 57.2 -62.8 -43.6 5.2 -7.0 0.9 54 54 A Q H 34 S+ 0 0 77 -5,-0.2 -1,-0.2 1,-0.2 -2,-0.1 0.674 103.1 58.4 -62.4 -19.8 8.5 -7.6 -1.0 55 55 A Q H <4 S+ 0 0 107 -3,-0.7 -1,-0.2 1,-0.2 -2,-0.2 0.979 110.0 37.8 -72.8 -64.2 6.4 -9.5 -3.5 56 56 A L H >< S+ 0 0 101 -4,-1.4 2,-0.5 2,-0.1 3,-0.5 0.556 106.8 89.0 -62.1 -5.5 4.0 -6.7 -4.4 57 57 A A T 3< S- 0 0 61 -4,-0.9 0, 0.0 1,-0.2 0, 0.0 -0.845 104.8 -4.6-100.3 129.1 7.1 -4.4 -4.2 58 58 A G T 3 S+ 0 0 56 -2,-0.5 -1,-0.2 1,-0.0 -2,-0.1 0.849 80.0 163.8 59.9 38.0 9.1 -4.0 -7.3 59 59 A K < + 0 0 118 -3,-0.5 -2,-0.1 1,-0.1 -3,-0.1 0.930 9.5 175.2 -48.8 -59.8 7.0 -6.5 -9.1 60 60 A Q + 0 0 169 1,-0.1 -1,-0.1 0, 0.0 -3,-0.0 0.772 39.6 122.8 51.9 30.2 8.2 -5.5 -12.6 61 61 A S 0 0 100 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.306 360.0 360.0-101.0 8.0 6.1 -8.4 -13.8 62 62 A L 0 0 201 0, 0.0 0, 0.0 0, 0.0 0, 0.0 -0.826 360.0 360.0-137.2 360.0 4.1 -6.2 -16.1 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 0 226 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -46.5 -1.5 -17.5 -14.8 65 2 B K - 0 0 169 3,-0.0 3,-0.1 0, 0.0 2,-0.0 -0.990 360.0-152.7-134.2 126.5 -3.6 -14.9 -13.0 66 3 B P - 0 0 115 0, 0.0 2,-0.1 0, 0.0 0, 0.0 -0.051 39.9 -68.9 -81.4-171.5 -5.2 -15.2 -9.5 67 4 B V - 0 0 55 42,-0.1 2,-0.3 44,-0.1 3,-0.1 -0.479 46.5-168.2 -82.5 154.8 -8.3 -13.5 -8.2 68 5 B T >> - 0 0 65 -2,-0.1 4,-1.3 1,-0.1 3,-0.8 -0.989 31.0-127.9-143.3 146.1 -8.5 -9.7 -7.5 69 6 B L H 3> S+ 0 0 29 -2,-0.3 4,-2.4 1,-0.3 5,-0.1 0.848 110.0 63.2 -62.2 -33.5 -11.0 -7.5 -5.7 70 7 B Y H 3> S+ 0 0 168 1,-0.2 4,-2.2 2,-0.2 -1,-0.3 0.832 100.4 52.9 -59.4 -33.5 -11.2 -5.3 -8.8 71 8 B D H <> S+ 0 0 74 -3,-0.8 4,-2.7 2,-0.2 -1,-0.2 0.939 109.8 46.3 -68.3 -45.8 -12.6 -8.3 -10.8 72 9 B V H X S+ 0 0 0 -4,-1.3 4,-2.2 2,-0.2 -2,-0.2 0.859 111.3 54.5 -63.6 -35.5 -15.4 -8.9 -8.2 73 10 B A H X>S+ 0 0 8 -4,-2.4 5,-1.6 2,-0.2 4,-0.9 0.950 112.9 40.6 -64.1 -48.8 -16.1 -5.2 -8.2 74 11 B E H <5S+ 0 0 165 -4,-2.2 -2,-0.2 2,-0.2 -1,-0.2 0.867 113.7 52.9 -69.9 -38.6 -16.5 -5.1 -12.0 75 12 B Y H <5S+ 0 0 133 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.919 112.3 45.9 -62.9 -40.8 -18.4 -8.4 -12.2 76 13 B A H <5S- 0 0 5 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.693 104.7-136.7 -74.9 -19.1 -20.8 -7.1 -9.6 77 14 B G T <5 + 0 0 62 -4,-0.9 -3,-0.2 1,-0.2 2,-0.2 0.794 61.0 121.3 67.6 30.7 -21.1 -3.8 -11.4 78 15 B V S > S+ 0 0 98 -7,-0.3 3,-1.5 1,-0.2 4,-1.2 -0.273 104.1 76.0 71.0 -56.2 -16.1 -1.7 -5.5 81 18 B Q H 3> S+ 0 0 120 -2,-3.0 4,-1.5 1,-0.3 -1,-0.2 0.883 90.1 56.4 -51.0 -43.1 -16.5 -0.4 -1.9 82 19 B T H 3> S+ 0 0 19 2,-0.2 4,-0.6 1,-0.2 -1,-0.3 0.731 103.2 56.6 -63.6 -25.6 -19.9 -2.2 -1.6 83 20 B V H X> S+ 0 0 0 -3,-1.5 3,-1.2 2,-0.2 4,-0.7 0.996 112.6 32.9 -71.0 -66.6 -18.3 -5.6 -2.5 84 21 B S H 3X S+ 0 0 3 -4,-1.2 4,-0.5 1,-0.3 3,-0.2 0.711 109.9 68.3 -66.7 -21.2 -15.6 -6.1 0.1 85 22 B R H 3X>S+ 0 0 97 -4,-1.5 4,-2.3 -5,-0.3 5,-0.8 0.800 90.7 63.1 -69.8 -26.9 -17.7 -4.2 2.8 86 23 B V H <<5S+ 0 0 36 -3,-1.2 4,-0.4 -4,-0.6 -1,-0.2 0.904 113.5 32.8 -63.6 -39.7 -20.2 -7.0 2.8 87 24 B V H <5S+ 0 0 94 -4,-0.7 -1,-0.2 -3,-0.2 -2,-0.2 0.449 126.7 46.4 -94.4 -0.6 -17.5 -9.4 4.1 88 25 B N H <5S- 0 0 99 -4,-0.5 -3,-0.2 -5,-0.2 -2,-0.2 0.863 135.3 -39.3-103.6 -63.9 -15.9 -6.6 6.0 89 26 B Q T <5 - 0 0 159 -4,-2.3 -3,-0.2 -5,-0.1 2,-0.1 -0.153 64.1-176.9-167.4 54.5 -18.5 -4.6 7.9 90 27 B A < + 0 0 51 -5,-0.8 -4,-0.1 -4,-0.4 -8,-0.0 -0.395 16.8 150.8 -63.5 134.3 -21.7 -4.1 5.9 91 28 B S + 0 0 107 -2,-0.1 2,-1.2 0, 0.0 -1,-0.1 0.493 67.6 20.0-124.4 -85.3 -24.3 -2.0 7.7 92 29 B H S S+ 0 0 190 2,-0.0 2,-0.5 0, 0.0 -2,-0.0 -0.516 81.7 141.4 -95.3 66.0 -26.7 0.1 5.5 93 30 B V - 0 0 39 -2,-1.2 2,-0.0 -7,-0.0 -3,-0.0 -0.933 52.5-117.9-108.8 128.6 -26.4 -1.8 2.2 94 31 B S > - 0 0 70 -2,-0.5 4,-2.6 1,-0.1 3,-0.4 -0.325 17.6-123.8 -64.0 145.8 -29.5 -2.3 0.1 95 32 B A H > S+ 0 0 74 1,-0.2 4,-1.9 2,-0.2 -1,-0.1 0.842 114.0 56.6 -57.3 -34.0 -30.6 -5.8 -0.5 96 33 B K H > S+ 0 0 171 2,-0.2 4,-1.1 1,-0.2 -1,-0.2 0.875 109.2 45.0 -66.5 -38.3 -30.4 -5.0 -4.2 97 34 B T H > S+ 0 0 43 -3,-0.4 4,-1.8 2,-0.2 -2,-0.2 0.924 115.1 45.3 -73.3 -44.9 -26.7 -4.0 -3.9 98 35 B R H X S+ 0 0 114 -4,-2.6 4,-2.4 1,-0.2 5,-0.2 0.821 103.7 66.6 -69.4 -28.7 -25.6 -6.9 -1.7 99 36 B E H X S+ 0 0 131 -4,-1.9 4,-1.5 -5,-0.3 -1,-0.2 0.939 107.2 38.4 -55.9 -50.5 -27.5 -9.3 -4.0 100 37 B K H X S+ 0 0 121 -4,-1.1 4,-1.9 1,-0.2 -1,-0.2 0.933 114.9 51.8 -68.4 -48.3 -25.2 -8.7 -6.9 101 38 B V H X S+ 0 0 0 -4,-1.8 4,-2.5 1,-0.2 -1,-0.2 0.836 107.4 53.9 -61.1 -33.5 -21.9 -8.4 -4.9 102 39 B E H X S+ 0 0 74 -4,-2.4 4,-2.5 2,-0.2 5,-0.3 0.937 107.3 51.5 -65.4 -43.5 -22.6 -11.7 -3.2 103 40 B A H X S+ 0 0 48 -4,-1.5 4,-1.6 -5,-0.2 -2,-0.2 0.882 112.7 46.2 -58.9 -39.7 -23.0 -13.3 -6.7 104 41 B A H X S+ 0 0 0 -4,-1.9 4,-2.4 2,-0.2 5,-0.3 0.887 111.4 49.9 -72.2 -41.6 -19.7 -11.9 -7.7 105 42 B M H X>S+ 0 0 21 -4,-2.5 5,-1.5 1,-0.2 4,-1.0 0.901 116.8 41.7 -64.5 -41.4 -17.8 -12.9 -4.6 106 43 B A H <5S+ 0 0 83 -4,-2.5 -1,-0.2 3,-0.2 -2,-0.2 0.795 113.2 55.3 -75.5 -29.9 -19.1 -16.4 -4.8 107 44 B E H <5S+ 0 0 128 -4,-1.6 -2,-0.2 -5,-0.3 -3,-0.2 0.931 119.7 28.4 -70.1 -46.9 -18.6 -16.5 -8.6 108 45 B L H <5S- 0 0 67 -4,-2.4 -1,-0.2 -5,-0.1 -2,-0.2 0.593 110.1-120.1 -92.1 -8.4 -14.9 -15.6 -8.6 109 46 B N T <5 - 0 0 98 -4,-1.0 2,-0.7 -5,-0.3 -3,-0.2 0.973 26.0-146.3 65.2 86.1 -14.2 -17.1 -5.1 110 47 B Y < + 0 0 59 -5,-1.5 -1,-0.2 -41,-0.0 -5,-0.0 -0.768 21.3 178.2 -90.0 111.0 -13.0 -14.1 -3.0 111 48 B I - 0 0 105 -2,-0.7 2,-0.8 0, 0.0 -44,-0.1 -0.964 34.1-120.6-114.2 120.1 -10.5 -15.2 -0.4 112 49 B P - 0 0 68 0, 0.0 2,-0.2 0, 0.0 -2,-0.0 -0.453 35.6-152.2 -61.6 103.6 -8.9 -12.5 1.9 113 50 B N - 0 0 95 -2,-0.8 2,-1.1 1,-0.1 4,-0.2 -0.484 12.7-126.9 -79.9 147.1 -5.2 -12.9 1.0 114 51 B R S S+ 0 0 202 -2,-0.2 -1,-0.1 1,-0.1 0, 0.0 -0.699 87.3 67.7 -98.2 88.7 -2.5 -12.0 3.6 115 52 B a S > S+ 0 0 30 -2,-1.1 4,-1.3 -63,-0.1 -63,-0.2 0.148 99.4 35.3-158.4 -69.8 -0.3 -9.6 1.7 116 53 B A H > S+ 0 0 49 1,-0.2 4,-0.7 2,-0.2 -2,-0.1 0.362 110.9 70.4 -82.3 7.6 -2.0 -6.3 0.8 117 54 B Q H > S+ 0 0 59 -4,-0.2 4,-0.6 2,-0.2 5,-0.3 0.922 101.8 36.8 -87.9 -50.3 -3.7 -6.6 4.2 118 55 B Q H >> S+ 0 0 34 1,-0.2 4,-1.0 2,-0.2 3,-0.9 0.920 120.7 49.3 -66.2 -43.1 -0.8 -6.0 6.5 119 56 B L H 3< S+ 0 0 97 -4,-1.3 -1,-0.2 1,-0.2 -2,-0.2 0.871 99.0 64.9 -65.3 -37.8 0.7 -3.5 4.1 120 57 B A H 3< S- 0 0 91 -4,-0.7 -1,-0.2 -5,-0.1 -2,-0.2 0.724 128.9 -88.1 -62.5 -19.4 -2.6 -1.5 3.8 121 58 B G H << + 0 0 61 -3,-0.9 -2,-0.2 -4,-0.6 -3,-0.2 0.768 65.9 168.7 110.4 57.5 -2.3 -0.6 7.4 122 59 B K < - 0 0 99 -4,-1.0 -4,-0.1 2,-0.4 3,-0.0 -0.165 56.5 -88.1 -84.5-173.8 -3.9 -3.3 9.5 123 60 B Q S S+ 0 0 166 1,-0.1 2,-0.3 -2,-0.1 -5,-0.1 0.456 118.0 39.6 -76.3 -0.0 -3.7 -3.8 13.3 124 61 B S 0 0 66 -7,-0.1 -2,-0.4 -6,-0.1 -3,-0.2 -0.984 360.0 360.0-149.9 137.7 -0.6 -5.9 12.6 125 62 B L 0 0 66 -2,-0.3 -7,-0.1 -4,-0.1 -1,-0.1 0.498 360.0 360.0 -83.8 360.0 2.2 -5.5 10.1