==== 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 MEMBRANE PROTEIN 29-FEB-08 2K1E . COMPND 2 MOLECULE: WATER SOLUBLE ANALOGUE OF POTASSIUM CHANNEL, . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR D.MA,Y.XU,T.TILLMAN,P.TANG,E.MEIROVITCH,R.ECKENHOFF, . 412 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 23431.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 332 80.6 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 . 2 0.5 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 . 24 5.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 81 19.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 217 52.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.5 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 4 1 3 2 0 1 1 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 1 1 2 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 S 0 0 155 0, 0.0 2,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 170.0 -22.5 -16.0 -4.6 2 2 A A >> - 0 0 52 1,-0.1 3,-1.6 2,-0.0 4,-1.4 -0.464 360.0-120.5 -77.7 151.6 -19.4 -17.5 -3.1 3 3 A D H 3> S+ 0 0 71 1,-0.3 4,-1.3 2,-0.2 -1,-0.1 0.794 111.9 53.2 -64.2 -30.0 -19.2 -17.8 0.7 4 4 A H H 3> S+ 0 0 23 2,-0.2 4,-1.0 1,-0.2 -1,-0.3 0.557 100.9 59.2 -91.9 -2.5 -16.0 -15.7 0.8 5 5 A E H <> S+ 0 0 105 -3,-1.6 4,-2.5 2,-0.2 -2,-0.2 0.854 108.4 45.0 -86.2 -36.5 -17.5 -12.8 -1.2 6 6 A R H X S+ 0 0 136 -4,-1.4 4,-1.8 2,-0.2 -2,-0.2 0.884 115.8 48.0 -67.7 -35.0 -20.3 -12.4 1.4 7 7 A E H X S+ 0 0 78 -4,-1.3 4,-1.2 2,-0.2 -1,-0.2 0.864 111.8 49.3 -75.4 -34.4 -17.7 -12.7 4.2 8 8 A A H X S+ 0 0 13 -4,-1.0 4,-1.1 2,-0.2 3,-0.5 0.939 109.7 51.9 -63.8 -47.0 -15.4 -10.2 2.4 9 9 A Q H X S+ 0 0 138 -4,-2.5 4,-0.8 1,-0.3 3,-0.3 0.851 104.3 57.4 -60.5 -38.4 -18.4 -7.8 2.0 10 10 A K H >X S+ 0 0 122 -4,-1.8 4,-1.2 1,-0.2 3,-0.8 0.894 101.9 56.2 -56.3 -42.5 -19.0 -8.1 5.8 11 11 A A H 3X S+ 0 0 1 -4,-1.2 4,-1.4 -3,-0.5 -1,-0.2 0.839 98.2 60.6 -65.1 -32.3 -15.5 -6.9 6.5 12 12 A E H 3X S+ 0 0 55 -4,-1.1 4,-1.0 -3,-0.3 -1,-0.3 0.802 101.6 53.8 -67.1 -27.7 -16.0 -3.7 4.5 13 13 A E H X S+ 0 0 99 -4,-1.2 4,-1.3 1,-0.2 3,-0.7 0.872 101.3 55.1 -63.5 -36.2 -16.5 -3.2 9.8 15 15 A L H 3X S+ 0 0 14 -4,-1.4 4,-1.6 1,-0.2 3,-0.3 0.906 103.4 55.3 -63.3 -38.9 -14.1 -0.6 8.4 16 16 A Q H 3X S+ 0 0 120 -4,-1.0 4,-1.2 1,-0.2 -1,-0.2 0.714 102.1 58.0 -69.1 -21.0 -16.9 1.9 8.2 17 17 A K H < S+ 0 0 5 -4,-2.6 3,-2.1 -5,-0.2 2,-1.6 0.893 101.1 79.9 -79.6 -44.3 -7.2 17.1 18.5 31 31 A R T 3< S+ 0 0 180 -4,-2.2 -1,-0.1 -5,-0.3 -4,-0.0 -0.462 108.3 19.4 -77.1 93.9 -9.4 19.7 20.3 32 32 A G T 3 S+ 0 0 77 -2,-1.6 -1,-0.3 1,-0.6 -2,-0.1 0.086 100.6 110.0 137.9 -17.8 -7.2 20.6 23.2 33 33 A A S X S- 0 0 15 -3,-2.1 3,-0.9 -4,-0.1 -1,-0.6 -0.528 74.3-107.5 -86.0 151.4 -3.9 19.3 21.9 34 34 A P T 3 S+ 0 0 81 0, 0.0 31,-0.2 0, 0.0 30,-0.2 -0.638 102.6 18.5 -78.8 137.1 -1.1 21.7 20.9 35 35 A G T 3 S+ 0 0 51 -2,-0.3 -5,-0.0 1,-0.3 -2,-0.0 0.345 90.6 154.7 89.7 -4.6 -0.4 22.2 17.2 36 36 A A < + 0 0 32 -3,-0.9 -1,-0.3 -6,-0.2 -6,-0.0 -0.225 20.5 167.1 -66.9 146.8 -3.9 20.8 16.4 37 37 A A + 0 0 41 24,-0.4 -1,-0.1 -3,-0.1 -6,-0.0 0.375 58.2 78.0-137.7 -11.1 -5.6 21.7 13.2 38 38 A L + 0 0 5 23,-0.2 2,-0.7 1,-0.2 -11,-0.1 0.996 54.8 131.5 -74.1 -66.3 -8.5 19.2 12.9 39 39 A I + 0 0 62 -13,-0.2 -8,-0.2 -12,-0.1 -1,-0.2 -0.372 34.7 85.9 58.3-100.2 -11.1 20.7 15.3 40 40 A S > - 0 0 60 -2,-0.7 3,-0.8 3,-0.1 4,-0.0 0.011 69.2-128.2 -54.1 143.2 -14.6 21.0 13.8 41 41 A Y G >> S+ 0 0 192 1,-0.2 3,-1.9 2,-0.2 4,-1.3 0.891 102.5 43.3 -56.1 -57.5 -17.1 18.1 13.8 42 42 A P G 34 S+ 0 0 89 0, 0.0 4,-0.4 0, 0.0 -1,-0.2 0.612 115.5 52.6 -74.2 -5.6 -18.4 17.8 10.2 43 43 A D G <4 S+ 0 0 56 -3,-0.8 -2,-0.2 2,-0.2 -3,-0.1 0.245 101.5 61.0-108.0 2.0 -14.8 18.2 9.0 44 44 A A T X> S+ 0 0 1 -3,-1.9 3,-1.6 2,-0.1 4,-1.1 0.825 100.3 52.4 -90.2 -45.2 -13.6 15.4 11.3 45 45 A I T 3< S+ 0 0 57 -4,-1.3 -2,-0.2 1,-0.3 3,-0.1 0.831 105.8 55.2 -61.8 -32.2 -15.8 12.8 9.6 46 46 A W T 34 S+ 0 0 64 -4,-0.4 4,-0.4 1,-0.2 -1,-0.3 0.594 106.0 51.3 -80.9 -10.5 -14.3 13.8 6.2 47 47 A W T <> S+ 0 0 9 -3,-1.6 2,-1.1 1,-0.2 4,-0.7 0.602 98.5 69.4 -90.1 -22.9 -10.8 13.1 7.6 48 48 A S T < S+ 0 0 0 -4,-1.1 -1,-0.2 -3,-0.1 -25,-0.2 -0.344 92.8 62.4 -89.3 54.7 -11.9 9.7 8.8 49 49 A V T >4 S+ 0 0 20 -2,-1.1 3,-0.8 -3,-0.2 4,-0.4 0.464 102.3 30.4-134.2 -73.7 -12.3 8.4 5.2 50 50 A E G >4 S+ 0 0 4 -4,-0.4 3,-1.5 1,-0.3 6,-0.1 0.825 110.2 69.1 -72.4 -31.7 -9.2 8.2 3.1 51 51 A T G >< S+ 0 0 0 -4,-0.7 3,-1.3 1,-0.3 -1,-0.3 0.847 95.3 55.6 -52.6 -37.7 -7.0 7.6 6.1 52 52 A A G < S+ 0 0 2 -3,-0.8 -1,-0.3 1,-0.3 -2,-0.2 0.699 104.8 50.8 -77.6 -16.5 -8.5 4.2 6.6 53 53 A T G < S- 0 0 11 -3,-1.5 2,-0.5 -4,-0.4 -1,-0.3 -0.194 117.1-120.6-108.5 38.5 -7.6 3.1 3.1 54 54 A T < + 0 0 32 -3,-1.3 2,-2.6 1,-0.1 -1,-0.3 -0.505 68.8 134.0 62.7-110.3 -4.1 4.3 3.9 55 55 A V - 0 0 17 -2,-0.5 314,-0.2 1,-0.2 -1,-0.1 -0.400 59.4-135.7 70.5 -70.3 -3.2 7.1 1.4 56 56 A G S S+ 0 0 4 -2,-2.6 2,-2.3 -6,-0.1 3,-0.3 -0.043 76.5 112.7 104.5 -24.3 -1.8 9.4 4.0 57 57 A Y + 0 0 42 1,-0.2 -7,-0.1 101,-0.2 -6,-0.1 -0.248 23.1 140.3 -78.3 55.9 -3.6 12.3 2.4 58 58 A G - 0 0 0 -2,-2.3 -1,-0.2 2,-0.3 3,-0.1 0.650 67.8-126.3 -68.8 -13.7 -6.0 12.7 5.4 59 59 A D S S+ 0 0 58 1,-0.3 2,-0.3 -3,-0.3 -2,-0.1 0.569 85.0 62.5 76.1 14.4 -5.5 16.4 4.6 60 60 A R S S- 0 0 61 -4,-0.3 -1,-0.3 -13,-0.1 -2,-0.3 -0.858 73.5-135.9-148.8-178.3 -4.5 16.9 8.2 61 61 A Y - 0 0 102 -2,-0.3 -24,-0.4 -3,-0.1 2,-0.2 -0.953 13.0-141.0-140.3 139.8 -1.8 15.6 10.6 62 62 A P - 0 0 5 0, 0.0 6,-0.1 0, 0.0 -32,-0.0 -0.484 16.8-150.1 -82.6 175.9 -2.3 14.4 14.2 63 63 A V - 0 0 29 -2,-0.2 5,-0.1 308,-0.0 -28,-0.1 0.683 35.7 -84.9-113.4 -88.2 0.4 15.5 16.7 64 64 A T S S+ 0 0 55 -30,-0.2 4,-0.5 3,-0.1 5,-0.2 0.285 115.0 58.9-157.6 -40.5 1.4 13.3 19.8 65 65 A E S S+ 0 0 144 -31,-0.2 -35,-0.1 1,-0.2 0, 0.0 0.759 95.0 65.0 -83.9 -23.5 -1.1 14.2 22.6 66 66 A E S S- 0 0 18 -36,-0.1 -1,-0.2 1,-0.0 -36,-0.1 0.893 122.5-107.9 -57.8 -36.0 -4.1 13.2 20.5 67 67 A G > - 0 0 20 2,-0.1 3,-3.2 -38,-0.1 4,-0.3 0.609 19.5-138.3 99.0 96.4 -2.6 9.8 20.8 68 68 A R T >> S+ 0 0 4 -4,-0.5 4,-2.7 1,-0.3 3,-1.2 0.752 100.0 83.0 -62.6 -17.2 -1.2 9.2 17.3 69 69 A K H 3> S+ 0 0 90 1,-0.3 4,-2.2 2,-0.2 -1,-0.3 0.673 77.3 68.2 -44.1 -29.6 -2.7 5.7 18.1 70 70 A V H <> S+ 0 0 31 -3,-3.2 4,-0.6 2,-0.2 -1,-0.3 0.901 110.9 30.4 -66.9 -41.0 -6.0 7.3 16.9 71 71 A A H X> S+ 0 0 1 -3,-1.2 4,-2.5 -4,-0.3 3,-0.6 0.941 118.9 56.5 -80.1 -49.0 -4.7 7.5 13.3 72 72 A E H 3X S+ 0 0 47 -4,-2.7 4,-2.5 1,-0.3 -3,-0.2 0.869 108.6 45.5 -47.8 -50.3 -2.5 4.4 13.6 73 73 A Q H 3X S+ 0 0 155 -4,-2.2 4,-1.5 2,-0.2 -1,-0.3 0.801 111.4 52.5 -73.1 -27.3 -5.3 2.1 14.7 74 74 A V H < S+ 0 0 24 -4,-2.1 3,-1.5 -5,-0.3 -1,-0.2 0.811 103.9 59.7 -84.7 -32.4 -6.2 -8.1 3.7 84 84 A L H >< S+ 0 0 65 -4,-1.8 3,-1.7 1,-0.3 -2,-0.2 0.889 95.8 61.6 -64.8 -37.3 -8.9 -10.4 5.0 85 85 A V T >X S+ 0 0 17 -4,-1.4 3,-2.0 1,-0.3 4,-1.4 0.610 77.1 92.1 -67.3 -7.6 -10.7 -10.3 1.6 86 86 A T H <> S+ 0 0 34 -3,-1.5 4,-2.5 1,-0.3 -1,-0.3 0.785 74.8 68.0 -58.0 -24.0 -7.5 -11.9 0.2 87 87 A A H <> S+ 0 0 4 -3,-1.7 4,-0.8 1,-0.2 -1,-0.3 0.833 100.9 46.1 -63.0 -31.7 -9.2 -15.2 0.9 88 88 A A H <4 S+ 0 0 13 -3,-2.0 3,-0.3 -84,-0.2 -2,-0.2 0.892 112.6 50.0 -75.8 -40.0 -11.7 -14.3 -1.9 89 89 A L H >X S+ 0 0 26 -4,-1.4 3,-1.3 1,-0.2 4,-0.5 0.859 106.3 56.6 -67.6 -35.1 -8.9 -13.2 -4.2 90 90 A A H 3< S+ 0 0 7 -4,-2.5 4,-0.5 1,-0.3 3,-0.4 0.830 102.5 53.2 -69.4 -30.7 -7.1 -16.5 -3.7 91 91 A T T 3X S+ 0 0 23 -4,-0.8 4,-0.9 -3,-0.3 -1,-0.3 0.448 89.0 86.2 -84.6 5.1 -10.0 -18.7 -4.7 92 92 A D T X4 S+ 0 0 32 -3,-1.3 3,-0.8 1,-0.2 -1,-0.2 0.963 92.3 40.5 -69.7 -48.4 -10.1 -16.6 -8.0 93 93 A F G >< S+ 0 0 17 -4,-0.5 3,-2.2 -3,-0.4 4,-0.3 0.793 103.7 69.7 -68.0 -27.9 -7.6 -18.7 -9.8 94 94 A V G >4 S+ 0 0 31 -4,-0.5 3,-1.7 1,-0.3 4,-0.5 0.831 85.0 69.9 -63.2 -29.1 -9.0 -21.9 -8.3 95 95 A R G S+ 0 0 37 -3,-2.2 4,-2.0 1,-0.2 -1,-0.3 0.857 89.0 56.1 -61.8 -36.7 -9.7 -22.2 -13.5 97 97 A E H <4 S+ 0 0 67 -3,-1.7 -1,-0.2 -4,-0.3 -2,-0.2 0.742 106.0 50.0 -78.1 -18.6 -9.8 -25.9 -12.6 98 98 A E H >>>S+ 0 0 84 -3,-0.5 5,-2.5 -4,-0.5 3,-1.2 0.851 107.9 55.2 -78.5 -37.4 -13.6 -25.9 -12.9 99 99 A E H 3<5S+ 0 0 130 -4,-1.5 3,-0.4 1,-0.3 -2,-0.2 0.896 99.8 59.7 -62.3 -42.9 -13.3 -24.2 -16.3 100 100 A R T 3<5S+ 0 0 129 -4,-2.0 -1,-0.3 1,-0.3 -2,-0.2 0.531 115.6 33.6 -70.3 -10.1 -11.0 -26.9 -17.6 101 101 A R T <45S- 0 0 182 -3,-1.2 -1,-0.3 -4,-0.1 -2,-0.2 0.444 106.8-125.3-114.5 -12.8 -13.7 -29.5 -17.0 102 102 A G T <5 0 0 70 -4,-1.1 -3,-0.2 -3,-0.4 -2,-0.1 0.804 360.0 360.0 72.6 30.3 -16.6 -27.1 -17.8 103 103 A H < 0 0 184 -5,-2.5 -1,-0.2 -6,-0.1 -3,-0.1 -0.718 360.0 360.0-103.7 360.0 -18.1 -27.9 -14.5 104 !* 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 0.0 105 1 B S 0 0 153 0, 0.0 5,-0.1 0, 0.0 4,-0.1 0.000 360.0 360.0 360.0 104.2 -2.4 -17.3 -23.8 106 2 B A - 0 0 62 3,-0.1 0, 0.0 2,-0.1 0, 0.0 -0.016 360.0-115.1 55.7-159.2 -3.8 -18.5 -20.4 107 3 B D S >> S+ 0 0 64 3,-0.0 3,-1.9 85,-0.0 4,-1.2 0.389 104.9 48.5-132.9 -67.3 -7.2 -17.4 -19.1 108 4 B H H 3> S+ 0 0 20 1,-0.3 4,-1.8 2,-0.2 84,-0.2 0.712 103.9 61.5 -56.2 -30.1 -6.4 -15.5 -15.9 109 5 B E H 3> S+ 0 0 77 1,-0.2 4,-1.0 2,-0.2 -1,-0.3 0.740 103.7 50.6 -74.6 -21.2 -3.7 -13.3 -17.5 110 6 B R H <> S+ 0 0 210 -3,-1.9 4,-1.7 2,-0.2 -2,-0.2 0.896 110.0 48.3 -79.4 -42.6 -6.3 -11.8 -19.9 111 7 B E H X S+ 0 0 99 -4,-1.2 4,-1.5 1,-0.2 -2,-0.2 0.859 107.7 56.7 -71.6 -31.2 -8.7 -10.9 -17.2 112 8 B A H X S+ 0 0 13 -4,-1.8 4,-1.0 1,-0.2 -1,-0.2 0.906 108.5 46.6 -59.5 -43.3 -5.9 -9.3 -15.2 113 9 B Q H X S+ 0 0 138 -4,-1.0 4,-1.1 1,-0.2 -2,-0.2 0.831 106.9 58.1 -72.8 -30.6 -5.1 -7.0 -18.1 114 10 B K H X S+ 0 0 143 -4,-1.7 4,-1.3 1,-0.2 -1,-0.2 0.855 100.8 57.3 -66.4 -34.4 -8.8 -6.2 -18.6 115 11 B A H X S+ 0 0 8 -4,-1.5 4,-1.5 1,-0.2 -1,-0.2 0.862 100.9 56.5 -65.9 -34.9 -8.9 -4.9 -15.0 116 12 B E H X S+ 0 0 83 -4,-1.0 4,-1.5 1,-0.2 -1,-0.2 0.876 103.4 54.4 -63.3 -36.6 -6.1 -2.4 -15.8 117 13 B E H X S+ 0 0 120 -4,-1.1 4,-1.5 1,-0.2 -1,-0.2 0.854 103.5 56.2 -67.0 -34.0 -8.3 -1.0 -18.6 118 14 B E H X S+ 0 0 118 -4,-1.3 4,-1.9 1,-0.2 3,-0.2 0.921 103.7 54.1 -62.8 -41.8 -11.1 -0.5 -16.1 119 15 B L H X S+ 0 0 19 -4,-1.5 4,-2.0 1,-0.2 -2,-0.2 0.905 104.8 53.7 -62.6 -39.7 -8.8 1.7 -13.9 120 16 B Q H X S+ 0 0 97 -4,-1.5 4,-1.7 1,-0.2 -1,-0.2 0.871 106.3 53.1 -61.0 -38.0 -8.0 3.9 -16.9 121 17 B K H X S+ 0 0 103 -4,-1.5 4,-2.1 -3,-0.2 5,-0.2 0.928 107.5 50.7 -62.6 -45.2 -11.7 4.5 -17.5 122 18 B V H X S+ 0 0 13 -4,-1.9 4,-2.8 1,-0.2 -2,-0.2 0.887 107.8 54.1 -62.5 -38.7 -12.2 5.6 -13.9 123 19 B L H X S+ 0 0 24 -4,-2.0 4,-1.9 1,-0.2 -1,-0.2 0.905 109.7 47.1 -57.9 -45.9 -9.2 8.0 -14.2 124 20 B E H X S+ 0 0 117 -4,-1.7 4,-0.8 2,-0.2 -2,-0.2 0.847 115.6 43.8 -69.6 -37.6 -10.8 9.6 -17.3 125 21 B E H >X S+ 0 0 101 -4,-2.1 4,-2.3 2,-0.2 3,-0.5 0.879 110.8 56.7 -74.5 -35.6 -14.2 10.0 -15.6 126 22 B A H 3X S+ 0 0 1 -4,-2.8 4,-3.5 1,-0.2 -2,-0.2 0.861 101.0 57.0 -63.7 -36.8 -12.6 11.2 -12.4 127 23 B S H 3X S+ 0 0 5 -4,-1.9 4,-1.2 2,-0.2 -1,-0.2 0.815 109.0 46.0 -65.5 -28.9 -10.9 14.0 -14.3 128 24 B K H < S+ 0 0 3 -4,-2.4 3,-1.8 -5,-0.2 2,-1.7 0.705 86.8 97.6 -69.8 -21.7 -13.6 21.4 -7.1 135 31 B R T 3< S+ 0 0 175 -4,-1.3 -1,-0.1 1,-0.3 8,-0.1 -0.506 97.5 21.0 -70.7 90.6 -15.4 24.3 -8.8 136 32 B G T 3 S+ 0 0 62 -2,-1.7 -1,-0.3 1,-0.5 -2,-0.1 0.030 99.9 115.7 138.9 -21.4 -17.0 25.8 -5.7 137 33 B A < - 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0 0 27 -3,-1.7 3,-2.8 -4,-0.3 4,-0.2 0.807 25.0-139.0 86.6 80.2 21.2 8.1 5.2 380 68 D R T 3X S+ 0 0 5 -4,-0.8 4,-2.2 1,-0.3 5,-0.1 0.477 95.7 81.1 -63.2 -1.7 17.6 7.9 3.9 381 69 D K H 3> S+ 0 0 128 2,-0.2 4,-1.7 3,-0.2 -1,-0.3 0.578 81.2 66.3 -69.5 -13.3 18.0 4.1 4.1 382 70 D V H <> S+ 0 0 19 -3,-2.8 4,-1.3 2,-0.2 -2,-0.2 0.973 107.9 37.6 -70.7 -53.1 17.2 4.5 7.8 383 71 D A H > S+ 0 0 2 -4,-0.2 4,-1.4 1,-0.2 3,-0.5 0.921 118.2 50.7 -55.8 -49.3 13.7 5.6 6.8 384 72 D E H X S+ 0 0 51 -4,-2.2 4,-2.2 1,-0.2 5,-0.2 0.849 103.8 58.7 -63.6 -34.6 13.6 3.1 4.0 385 73 D Q H X S+ 0 0 98 -4,-1.7 4,-1.8 1,-0.2 -1,-0.2 0.880 104.3 51.0 -63.7 -37.1 14.7 0.2 6.2 386 74 D V H X S+ 0 0 1 -4,-1.3 4,-2.0 -3,-0.5 -1,-0.2 0.902 109.4 51.4 -67.2 -39.2 11.7 0.8 8.5 387 75 D M H X S+ 0 0 13 -4,-1.4 4,-2.2 1,-0.2 -2,-0.2 0.950 111.6 45.1 -62.0 -50.4 9.3 0.7 5.5 388 76 D K H X S+ 0 0 63 -4,-2.2 4,-2.2 1,-0.2 -1,-0.2 0.820 109.8 57.1 -66.7 -30.6 10.7 -2.6 4.2 389 77 D A H X S+ 0 0 21 -4,-1.8 4,-1.6 -5,-0.2 -1,-0.2 0.928 108.6 46.3 -63.2 -44.1 10.6 -4.1 7.7 390 78 D G H X S+ 0 0 0 -4,-2.0 4,-2.3 1,-0.2 5,-0.3 0.908 111.4 51.7 -64.1 -44.7 6.9 -3.3 7.9 391 79 D I H X S+ 0 0 49 -4,-2.2 4,-3.1 1,-0.2 5,-0.3 0.933 109.6 48.8 -60.6 -47.5 6.2 -4.8 4.5 392 80 D E H X S+ 0 0 104 -4,-2.2 4,-0.9 1,-0.2 -1,-0.2 0.845 113.3 45.3 -69.7 -32.8 7.9 -8.0 5.2 393 81 D V H X S+ 0 0 23 -4,-1.6 4,-0.9 2,-0.2 -1,-0.2 0.929 119.5 40.8 -73.4 -42.5 6.2 -8.7 8.5 394 82 D F H < S+ 0 0 50 -4,-2.3 3,-0.4 1,-0.2 4,-0.4 0.884 114.3 52.1 -74.1 -36.8 2.7 -7.8 7.2 395 83 D A H >< S+ 0 0 27 -4,-3.1 3,-0.7 -5,-0.3 -1,-0.2 0.757 102.5 60.9 -70.3 -23.1 3.3 -9.6 3.9 396 84 D L H >< S+ 0 0 56 -4,-0.9 3,-2.3 -5,-0.3 4,-0.3 0.870 91.8 66.4 -68.5 -32.6 4.3 -12.7 5.8 397 85 D V T >X S+ 0 0 32 -4,-0.9 4,-2.0 -3,-0.4 3,-0.6 0.734 77.7 84.3 -62.5 -18.8 0.8 -12.7 7.4 398 86 D T H <> S+ 0 0 26 -3,-0.7 4,-2.6 -4,-0.4 -1,-0.3 0.695 77.3 71.1 -60.1 -14.3 -0.4 -13.4 3.8 399 87 D A H <> S+ 0 0 7 -3,-2.3 4,-0.9 2,-0.2 -1,-0.2 0.988 103.9 36.3 -56.9 -61.0 0.4 -17.0 4.9 400 88 D A H X> S+ 0 0 8 -3,-0.6 4,-0.7 -84,-0.3 3,-0.5 0.919 120.0 50.2 -61.0 -43.7 -2.6 -17.2 7.3 401 89 D L H >< S+ 0 0 29 -4,-2.0 3,-1.0 1,-0.3 4,-0.2 0.903 109.2 49.0 -66.1 -41.9 -4.7 -15.1 4.9 402 90 D A H 3< S+ 0 0 6 -4,-2.6 3,-0.4 1,-0.3 4,-0.3 0.648 106.2 61.0 -74.9 -11.4 -3.9 -17.2 1.9 403 91 D T H XX S+ 0 0 5 -4,-0.9 4,-1.5 -3,-0.5 3,-1.2 0.761 86.1 77.6 -74.7 -26.8 -4.8 -20.2 4.1 404 92 D D T << S+ 0 0 43 -3,-1.0 -1,-0.2 -4,-0.7 -2,-0.2 0.611 89.3 51.8 -80.1 -4.7 -8.3 -18.9 4.6 405 93 D F T >4 S+ 0 0 25 -3,-0.4 3,-1.1 -4,-0.2 -1,-0.3 0.779 107.7 55.0 -81.8 -29.8 -9.6 -20.0 1.2 406 94 D V T X4 S+ 0 0 37 -3,-1.2 3,-2.0 -4,-0.3 4,-0.5 0.816 92.7 68.8 -76.6 -28.1 -8.3 -23.5 1.9 407 95 D R T 3X S+ 0 0 95 -4,-1.5 4,-1.9 1,-0.3 -1,-0.3 0.653 80.5 82.3 -62.7 -12.4 -10.3 -23.7 5.1 408 96 D R H <> S+ 0 0 88 -3,-1.1 4,-2.3 1,-0.2 -1,-0.3 0.687 81.0 62.0 -69.0 -16.5 -13.3 -23.8 2.9 409 97 D E H <> S+ 0 0 87 -3,-2.0 4,-2.0 2,-0.2 -1,-0.2 0.953 106.7 42.7 -71.3 -45.5 -12.8 -27.6 2.4 410 98 D E H >>S+ 0 0 111 -4,-0.5 4,-1.1 2,-0.2 5,-1.1 0.874 114.6 52.6 -65.3 -35.2 -13.3 -28.2 6.1 411 99 D E H <5S+ 0 0 80 -4,-1.9 3,-0.3 2,-0.2 -1,-0.2 0.922 109.8 48.4 -60.1 -47.3 -16.2 -25.7 5.9 412 100 D R H <5S+ 0 0 170 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.844 110.4 51.1 -63.1 -37.8 -17.7 -27.8 3.0 413 101 D R H <5S- 0 0 113 -4,-2.0 -1,-0.2 -5,-0.1 -2,-0.2 0.720 105.4-133.9 -75.3 -26.4 -17.2 -31.0 4.9 414 102 D G T <5 0 0 65 -4,-1.1 -3,-0.2 -3,-0.3 -2,-0.1 0.495 360.0 360.0 88.1 3.7 -19.0 -29.4 7.9 415 103 D H < 0 0 167 -5,-1.1 -2,-0.1 0, 0.0 -3,-0.0 -0.904 360.0 360.0-172.9 360.0 -16.5 -30.6 10.4