==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSCRIPTION 21-NOV-08 2W48 . COMPND 2 MOLECULE: SORBITOL OPERON REGULATOR; . SOURCE 2 ORGANISM_SCIENTIFIC: KLEBSIELLA PNEUMONIAE; . AUTHOR D.DE SANCTIS,C.E.MCVEY,F.J.ENGUITA,M.A.CARRONDO . 1228 9 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 55010.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 871 70.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 118 9.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 63 5.1 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 . 3 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.3 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 . 44 3.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 144 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 429 34.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 36 2.9 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 6 0 6 12 6 5 2 4 5 2 3 0 1 0 2 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 4 8 6 6 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 . 13 1 1 4 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 ANTIPARALLEL BRIDGES PER LADDER . 2 2 2 0 0 4 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 4 A S 0 0 98 0, 0.0 2,-2.0 0, 0.0 984,-0.0 0.000 360.0 360.0 360.0-174.7 -71.0 -1.3 -72.3 2 5 A D >> + 0 0 105 1,-0.2 4,-0.8 4,-0.0 3,-0.7 -0.266 360.0 66.2 73.4 -48.0 -73.4 -2.8 -69.7 3 6 A D H 3> S+ 0 0 47 -2,-2.0 4,-2.2 1,-0.2 -1,-0.2 0.501 88.8 74.4 -70.0 -3.5 -70.8 -5.5 -69.1 4 7 A I H 3> S+ 0 0 15 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.837 89.1 53.1 -75.5 -36.2 -69.0 -2.3 -67.8 5 8 A R H <> S+ 0 0 174 -3,-0.7 4,-3.1 2,-0.2 -2,-0.2 0.898 112.1 46.7 -62.1 -39.9 -71.2 -2.3 -64.7 6 9 A L H X S+ 0 0 53 -4,-0.8 4,-3.5 2,-0.2 5,-0.3 0.916 105.7 56.4 -70.6 -47.1 -70.1 -5.9 -64.1 7 10 A I H X S+ 0 0 1 -4,-2.2 4,-3.1 2,-0.2 5,-0.2 0.959 116.1 39.3 -49.7 -53.4 -66.4 -5.3 -64.7 8 11 A V H X S+ 0 0 21 -4,-2.1 4,-3.3 2,-0.2 -2,-0.2 0.980 114.8 52.6 -54.4 -56.5 -66.6 -2.7 -62.0 9 12 A K H X S+ 0 0 103 -4,-3.1 4,-1.0 1,-0.2 -2,-0.2 0.758 115.8 41.8 -55.7 -29.8 -69.0 -4.9 -59.9 10 13 A I H X S+ 0 0 0 -4,-3.5 4,-2.0 2,-0.2 -1,-0.2 0.907 111.7 51.6 -80.6 -51.3 -66.5 -7.7 -60.2 11 14 A A H X S+ 0 0 1 -4,-3.1 4,-2.9 -5,-0.3 5,-0.5 0.872 106.3 59.4 -52.0 -38.6 -63.3 -5.6 -59.6 12 15 A Q H X>S+ 0 0 60 -4,-3.3 4,-2.6 -5,-0.2 5,-0.5 0.956 109.7 40.7 -53.1 -53.6 -65.2 -4.3 -56.5 13 16 A L H <5S+ 0 0 17 -4,-1.0 6,-2.4 -5,-0.2 4,-0.3 0.747 117.4 47.3 -71.8 -25.6 -65.4 -7.9 -55.1 14 17 A Y H <5S+ 0 0 2 -4,-2.0 -1,-0.2 4,-0.2 -2,-0.2 0.918 126.7 25.5 -78.1 -45.0 -61.9 -8.9 -56.2 15 18 A Y H <5S+ 0 0 10 -4,-2.9 -2,-0.2 -5,-0.2 -3,-0.2 0.689 127.8 40.5 -99.0 -21.6 -60.1 -5.8 -54.8 16 19 A E T <5S+ 0 0 105 -4,-2.6 -3,-0.2 -5,-0.5 -1,-0.1 0.625 130.7 25.1-104.8 -18.7 -62.4 -4.5 -52.1 17 20 A Q S > - 0 0 47 -2,-0.1 4,-2.5 1,-0.1 3,-1.1 -0.693 23.0-117.7 -89.7 147.6 -61.0 -15.2 -54.8 21 24 A Q H 3> S+ 0 0 13 -2,-0.3 4,-3.8 1,-0.3 5,-0.3 0.904 117.8 58.0 -48.2 -50.9 -62.1 -15.6 -58.4 22 25 A A H 34 S+ 0 0 62 1,-0.2 -1,-0.3 2,-0.2 4,-0.3 0.863 111.0 44.3 -42.1 -44.2 -63.6 -19.0 -57.5 23 26 A Q H X> S+ 0 0 72 -3,-1.1 4,-2.7 2,-0.2 3,-1.6 0.961 113.5 47.8 -69.8 -52.9 -65.7 -17.1 -54.9 24 27 A I H 3X S+ 0 0 0 -4,-2.5 4,-1.2 1,-0.3 6,-0.3 0.949 110.8 53.0 -51.3 -51.5 -66.7 -14.2 -57.2 25 28 A A H 3<>S+ 0 0 9 -4,-3.8 5,-0.8 -5,-0.2 -1,-0.3 0.686 113.1 47.7 -55.8 -21.1 -67.6 -16.7 -59.9 26 29 A R H X45S+ 0 0 155 -3,-1.6 3,-1.2 -5,-0.3 -2,-0.2 0.931 107.3 46.3 -93.7 -60.7 -69.7 -18.4 -57.4 27 30 A E H 3<5S+ 0 0 132 -4,-2.7 -2,-0.1 1,-0.3 -3,-0.1 0.941 119.2 42.7 -41.0 -75.1 -71.8 -15.9 -55.8 28 31 A L T 3<5S- 0 0 48 -4,-1.2 -1,-0.3 -5,-0.2 -2,-0.2 0.574 105.8-123.6 -50.9 -16.6 -72.7 -14.2 -59.1 29 32 A G T < 5 + 0 0 67 -3,-1.2 2,-0.3 -5,-0.3 -3,-0.2 0.825 62.8 140.1 70.2 29.3 -73.3 -17.5 -61.0 30 33 A I < - 0 0 43 -5,-0.8 2,-0.3 -6,-0.3 -1,-0.3 -0.772 65.7 -98.9 -97.9 146.9 -70.7 -16.6 -63.7 31 34 A Y >> - 0 0 185 -2,-0.3 3,-1.9 1,-0.2 4,-1.6 -0.548 34.4-126.0 -58.6 127.4 -68.4 -19.2 -65.1 32 35 A R H 3> S+ 0 0 140 -2,-0.3 4,-1.3 1,-0.3 -1,-0.2 0.779 108.7 64.8 -46.4 -25.4 -65.2 -18.7 -63.2 33 36 A T H 3> S+ 0 0 86 1,-0.2 4,-1.5 2,-0.2 -1,-0.3 0.858 100.7 45.0 -76.0 -32.2 -63.6 -18.4 -66.6 34 37 A T H <> S+ 0 0 41 -3,-1.9 4,-3.1 2,-0.2 -1,-0.2 0.824 104.3 63.9 -78.5 -28.2 -65.5 -15.2 -67.7 35 38 A I H X S+ 0 0 0 -4,-1.6 4,-1.3 1,-0.2 -2,-0.2 0.901 108.7 43.0 -53.9 -39.2 -64.8 -13.7 -64.3 36 39 A S H X S+ 0 0 29 -4,-1.3 4,-2.4 -5,-0.2 -2,-0.2 0.853 110.5 52.9 -76.7 -37.4 -61.2 -13.9 -65.4 37 40 A R H X S+ 0 0 139 -4,-1.5 4,-2.7 1,-0.2 -2,-0.2 0.934 110.0 51.6 -60.5 -42.1 -61.8 -12.7 -68.9 38 41 A L H X S+ 0 0 7 -4,-3.1 4,-3.1 2,-0.2 -2,-0.2 0.812 109.8 47.0 -67.6 -35.1 -63.5 -9.7 -67.3 39 42 A L H X S+ 0 0 3 -4,-1.3 4,-2.0 2,-0.2 5,-0.3 0.981 110.0 52.6 -66.9 -57.3 -60.7 -8.8 -65.0 40 43 A K H X S+ 0 0 90 -4,-2.4 4,-2.2 1,-0.2 3,-0.5 0.915 116.6 41.9 -40.3 -54.0 -58.1 -9.1 -67.8 41 44 A R H X S+ 0 0 64 -4,-2.7 4,-2.7 1,-0.2 6,-0.3 0.968 104.9 62.0 -59.0 -58.3 -60.3 -6.7 -69.7 42 45 A G H <>S+ 0 0 2 -4,-3.1 6,-2.2 1,-0.3 5,-1.0 0.788 113.7 37.6 -40.2 -37.0 -61.1 -4.4 -66.9 43 46 A R H ><5S+ 0 0 54 -4,-2.0 3,-1.8 -3,-0.5 -1,-0.3 0.875 111.2 58.3 -84.4 -40.2 -57.4 -3.6 -66.7 44 47 A E H 3<5S+ 0 0 138 -4,-2.2 -2,-0.2 -5,-0.3 -3,-0.2 0.842 111.6 42.8 -58.1 -34.7 -56.7 -3.7 -70.4 45 48 A Q T 3<5S- 0 0 83 -4,-2.7 -1,-0.3 -5,-0.1 -2,-0.2 0.261 114.5-114.7 -99.3 12.0 -59.3 -0.9 -70.9 46 49 A G T < 5S+ 0 0 32 -3,-1.8 935,-0.3 2,-0.4 -3,-0.2 0.587 83.4 122.2 67.9 9.5 -58.2 1.1 -67.9 47 50 A I S - 0 0 76 -2,-0.3 4,-2.6 1,-0.2 5,-0.2 -0.895 9.2-171.7-111.8 99.8 -39.1 3.6 -49.6 58 61 A E H > S+ 0 0 0 -2,-0.6 4,-3.0 2,-0.2 5,-0.2 0.938 88.4 44.1 -55.9 -53.7 -40.0 1.6 -46.5 59 62 A N H > S+ 0 0 27 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.994 111.4 54.7 -55.8 -60.1 -38.4 3.9 -44.0 60 63 A L H > S+ 0 0 67 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.884 109.9 47.5 -39.5 -48.3 -39.8 6.9 -45.8 61 64 A W H X S+ 0 0 38 -4,-2.6 4,-2.2 1,-0.2 3,-0.4 0.974 107.1 54.9 -62.4 -51.9 -43.2 5.3 -45.4 62 65 A L H X S+ 0 0 3 -4,-3.0 4,-2.4 1,-0.2 -1,-0.2 0.835 104.0 57.5 -47.2 -39.2 -42.8 4.5 -41.7 63 66 A E H X S+ 0 0 45 -4,-2.2 4,-2.9 2,-0.2 -1,-0.2 0.958 108.2 44.5 -57.1 -53.1 -42.0 8.2 -41.1 64 67 A Q H X S+ 0 0 98 -4,-1.5 4,-3.0 -3,-0.4 -2,-0.2 0.882 112.0 54.7 -58.9 -38.8 -45.3 9.4 -42.6 65 68 A Q H X S+ 0 0 52 -4,-2.2 4,-2.5 2,-0.2 -1,-0.2 0.897 110.4 44.7 -61.8 -43.6 -47.0 6.6 -40.6 66 69 A L H X S+ 0 0 0 -4,-2.4 4,-2.2 -5,-0.2 6,-0.3 0.922 113.2 51.0 -66.7 -45.1 -45.5 7.8 -37.4 67 70 A K H X>S+ 0 0 75 -4,-2.9 4,-1.8 2,-0.2 5,-0.9 0.920 113.2 45.4 -59.3 -44.8 -46.3 11.4 -38.2 68 71 A Q H <5S+ 0 0 157 -4,-3.0 3,-0.3 1,-0.2 -2,-0.2 0.971 114.4 47.0 -63.3 -52.7 -49.9 10.5 -39.0 69 72 A K H <5S+ 0 0 103 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.833 128.1 23.4 -59.4 -38.3 -50.4 8.4 -35.9 70 73 A F H <5S- 0 0 21 -4,-2.2 -1,-0.2 -5,-0.1 -2,-0.2 0.387 100.3-117.5-114.3 -1.7 -48.9 10.9 -33.4 71 74 A G T <5 + 0 0 35 -4,-1.8 2,-0.3 -3,-0.3 -3,-0.2 0.944 51.3 171.1 63.2 46.0 -49.2 14.2 -35.1 72 75 A L < - 0 0 14 -5,-0.9 -1,-0.2 -6,-0.3 224,-0.2 -0.720 39.6-138.9 -88.5 145.9 -45.5 14.8 -35.3 73 76 A K S S- 0 0 102 222,-1.8 2,-0.3 -2,-0.3 223,-0.2 0.678 84.9 -12.9 -73.0 -19.6 -44.0 17.7 -37.2 74 77 A E E -b 296 0B 32 221,-0.7 223,-1.0 -7,-0.0 2,-0.3 -0.973 61.9-172.4-172.6 162.9 -41.4 15.4 -38.5 75 78 A A E -b 297 0B 5 -2,-0.3 2,-0.4 221,-0.2 223,-0.2 -0.958 9.1-154.4-164.3 148.5 -39.8 12.1 -38.0 76 79 A V E -b 298 0B 9 221,-3.4 223,-2.9 -2,-0.3 2,-0.4 -0.979 5.0-170.2-134.8 122.1 -36.8 10.0 -39.2 77 80 A V E -b 299 0B 6 -2,-0.4 223,-0.3 221,-0.2 2,-0.2 -0.932 17.0-177.0-107.2 134.9 -36.6 6.3 -39.2 78 81 A A E -b 300 0B 0 221,-2.1 223,-1.9 -2,-0.4 2,-0.3 -0.742 8.0-160.6-126.5 168.7 -33.1 4.8 -40.0 79 82 A S 0 0 30 -2,-0.2 850,-0.0 221,-0.2 221,-0.0 -0.991 360.0 360.0-151.5 164.3 -31.5 1.4 -40.5 80 83 A S 0 0 99 -2,-0.3 5,-0.1 8,-0.0 4,-0.0 -0.834 360.0 360.0-152.3 360.0 -28.2 -0.5 -40.6 81 ! 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 82 88 A E 0 0 111 0, 0.0 -2,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -62.1 -26.1 -2.5 -32.1 83 89 A E > + 0 0 130 2,-0.0 4,-1.2 3,-0.0 5,-0.1 0.136 360.0 69.9-136.9 -24.2 -24.3 0.8 -31.6 84 90 A E H > S+ 0 0 137 1,-0.2 4,-0.7 2,-0.2 0, 0.0 0.663 99.0 50.1 -65.3 -17.2 -23.7 0.7 -35.2 85 91 A Q H > S+ 0 0 47 2,-0.2 4,-1.3 1,-0.2 -1,-0.2 0.749 99.9 58.1-102.9 -15.1 -27.4 1.3 -35.4 86 92 A L H > S+ 0 0 25 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.746 104.1 59.7 -64.3 -27.0 -27.4 4.3 -33.0 87 93 A S H X S+ 0 0 42 -4,-1.2 4,-2.2 2,-0.2 -2,-0.2 0.861 98.8 53.1 -73.0 -36.6 -25.0 5.6 -35.6 88 94 A A H X S+ 0 0 9 -4,-0.7 4,-1.7 2,-0.2 5,-0.2 0.919 112.3 46.2 -61.9 -43.1 -27.6 5.3 -38.4 89 95 A M H X S+ 0 0 0 -4,-1.3 4,-3.1 1,-0.2 5,-0.3 0.937 108.7 57.6 -61.4 -46.8 -29.9 7.3 -36.3 90 96 A G H X S+ 0 0 0 -4,-2.4 4,-2.2 1,-0.2 -2,-0.2 0.879 107.3 45.9 -51.1 -46.9 -27.1 9.8 -35.5 91 97 A Q H X S+ 0 0 95 -4,-2.2 4,-1.3 2,-0.2 -1,-0.2 0.904 117.8 39.5 -68.8 -44.4 -26.5 10.6 -39.1 92 98 A H H X S+ 0 0 79 -4,-1.7 4,-2.4 2,-0.2 -2,-0.2 0.890 114.4 53.2 -77.4 -38.4 -30.1 11.1 -40.3 93 99 A G H X S+ 0 0 0 -4,-3.1 4,-2.9 -5,-0.2 5,-0.3 0.972 105.8 55.3 -52.7 -54.9 -31.1 12.9 -37.1 94 100 A A H X S+ 0 0 2 -4,-2.2 4,-2.1 -5,-0.3 -1,-0.2 0.857 108.0 49.3 -47.6 -42.1 -28.2 15.3 -37.6 95 101 A L H X S+ 0 0 101 -4,-1.3 4,-2.7 2,-0.2 -1,-0.3 0.914 108.7 51.5 -66.0 -43.7 -29.6 16.0 -41.1 96 102 A L H X S+ 0 0 2 -4,-2.4 4,-1.4 1,-0.2 -2,-0.2 0.935 113.0 46.4 -55.3 -46.4 -33.0 16.6 -39.7 97 103 A V H X S+ 0 0 4 -4,-2.9 4,-1.0 1,-0.2 -1,-0.2 0.849 111.3 51.8 -68.7 -32.2 -31.5 19.0 -37.2 98 104 A D H >< S+ 0 0 28 -4,-2.1 3,-0.5 -5,-0.3 -1,-0.2 0.927 110.2 47.8 -68.0 -45.1 -29.4 20.7 -39.8 99 105 A R H 3< S+ 0 0 87 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.794 111.3 53.5 -62.8 -29.9 -32.4 21.3 -42.1 100 106 A L H 3< S+ 0 0 4 -4,-1.4 -1,-0.2 -5,-0.2 -2,-0.2 0.687 81.4 105.8 -86.4 -20.8 -34.4 22.7 -39.2 101 107 A L << - 0 0 18 -4,-1.0 30,-0.0 -3,-0.5 3,-0.0 -0.387 46.2-169.8 -69.9 133.8 -32.1 25.4 -37.8 102 108 A E > - 0 0 64 -2,-0.1 3,-1.5 28,-0.0 -2,-0.0 -0.947 37.5 -92.8-115.1 143.7 -32.9 29.0 -38.5 103 109 A P T 3 S+ 0 0 59 0, 0.0 28,-0.2 0, 0.0 27,-0.2 -0.217 114.2 31.2 -47.5 143.3 -30.5 31.9 -37.8 104 110 A G T 3 S+ 0 0 54 26,-2.8 27,-0.2 25,-0.3 2,-0.1 0.521 89.3 145.4 81.7 6.2 -31.2 33.2 -34.3 105 111 A D < - 0 0 5 -3,-1.5 27,-2.7 25,-0.1 2,-0.6 -0.423 44.8-142.2 -77.6 150.3 -32.3 29.9 -32.9 106 112 A I E -c 132 0B 17 25,-0.2 95,-1.2 92,-0.2 94,-1.1 -0.925 18.7-164.1-109.9 105.0 -31.7 28.7 -29.3 107 113 A I E -cd 133 201B 2 25,-1.6 27,-2.5 -2,-0.6 2,-0.3 -0.757 2.1-159.7 -88.0 130.1 -30.9 24.9 -29.4 108 114 A G E -cd 134 202B 0 93,-2.6 95,-1.7 -2,-0.5 2,-0.3 -0.841 7.3-154.9-105.4 150.5 -31.1 23.1 -26.0 109 115 A F E -cd 135 203B 2 25,-1.5 27,-2.4 -2,-0.3 95,-0.2 -0.876 9.6-163.3-125.8 149.9 -29.5 19.7 -25.4 110 116 A S - 0 0 4 93,-1.3 2,-0.2 -2,-0.3 43,-0.1 -0.354 32.3 -96.5-107.7-162.1 -30.0 16.8 -23.1 111 117 A W + 0 0 60 -2,-0.2 4,-0.5 94,-0.1 3,-0.2 -0.561 58.6 54.7-112.5 175.9 -27.4 14.0 -22.2 112 118 A G S > S- 0 0 6 36,-1.4 4,-2.4 -2,-0.2 5,-0.3 0.006 86.5 -49.4 101.2 171.1 -26.4 10.5 -23.3 113 119 A R H > S+ 0 0 115 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.781 124.9 54.7 -53.3 -32.9 -25.4 8.1 -26.0 114 120 A A H > S+ 0 0 18 -3,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.963 110.8 39.7 -68.2 -51.6 -28.3 9.2 -28.2 115 121 A V H > S+ 0 0 0 -4,-0.5 4,-2.7 1,-0.2 5,-0.2 0.854 114.1 54.4 -67.8 -38.1 -27.7 12.9 -28.3 116 122 A R H X S+ 0 0 63 -4,-2.4 4,-3.4 1,-0.2 -1,-0.2 0.935 107.2 52.7 -63.1 -40.8 -24.0 12.5 -28.6 117 123 A S H < S+ 0 0 12 -4,-1.5 4,-0.3 -5,-0.3 -2,-0.2 0.920 110.5 45.9 -62.3 -43.8 -24.6 10.4 -31.5 118 124 A L H >< S+ 0 0 0 -4,-2.1 3,-0.9 1,-0.2 -1,-0.2 0.919 116.6 44.3 -65.1 -42.9 -26.7 12.9 -33.2 119 125 A V H >< S+ 0 0 2 -4,-2.7 3,-2.1 1,-0.2 -2,-0.2 0.885 101.3 66.4 -67.0 -42.2 -24.3 15.7 -32.4 120 126 A E T 3< S+ 0 0 87 -4,-3.4 -1,-0.2 1,-0.3 -2,-0.2 0.653 106.4 47.2 -50.6 -15.2 -21.2 13.7 -33.4 121 127 A N T < S+ 0 0 58 -3,-0.9 -1,-0.3 -4,-0.3 -2,-0.2 0.324 78.8 120.8-116.2 3.9 -22.8 13.9 -36.9 122 128 A L S < S- 0 0 8 -3,-2.1 2,-0.4 1,-0.1 -27,-0.1 -0.361 72.4 -99.8 -61.0 152.4 -23.7 17.5 -37.2 123 129 A P - 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0 0 76 -3,-0.1 4,-1.8 1,-0.1 5,-0.1 -0.245 15.5-108.0 -86.4-179.7 20.2 13.3 -50.5 332 24 B Q H > S+ 0 0 49 2,-0.2 4,-3.5 1,-0.2 5,-0.4 0.916 110.2 55.1 -77.1 -51.6 19.0 14.6 -53.9 333 25 B A H 4 S+ 0 0 61 1,-0.2 -1,-0.2 2,-0.2 10,-0.0 0.831 122.0 35.7 -56.9 -27.0 21.2 13.0 -56.5 334 26 B Q H > S+ 0 0 66 2,-0.2 4,-2.4 3,-0.1 -1,-0.2 0.758 113.6 55.4 -94.0 -32.2 20.1 9.7 -54.9 335 27 B I H X S+ 0 0 0 -4,-1.8 4,-1.1 1,-0.2 -2,-0.2 0.870 110.7 47.8 -63.2 -36.4 16.5 10.8 -54.1 336 28 B A H <>S+ 0 0 9 -4,-3.5 5,-1.0 1,-0.2 4,-0.2 0.712 108.4 56.6 -75.2 -20.8 16.2 11.6 -57.8 337 29 B R H >45S+ 0 0 183 -5,-0.4 3,-1.1 1,-0.2 -2,-0.2 0.937 104.1 51.5 -75.1 -45.6 17.8 8.3 -58.5 338 30 B E H 3<5S+ 0 0 122 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.784 118.3 36.4 -57.9 -34.1 15.0 6.5 -56.5 339 31 B L T 3<5S- 0 0 49 -4,-1.1 -1,-0.2 -5,-0.1 -2,-0.2 0.184 103.4-120.2-114.9 12.9 12.2 8.2 -58.5 340 32 B G T < 5S+ 0 0 72 -3,-1.1 2,-0.2 -4,-0.2 -3,-0.2 0.694 71.0 121.6 55.7 23.8 13.6 8.4 -62.0 341 33 B I < - 0 0 61 -5,-1.0 -1,-0.2 -6,-0.2 -2,-0.1 -0.523 61.5 -72.2-112.2-173.7 13.4 12.2 -62.1 342 34 B Y > - 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0 0 1 -24,-0.3 4,-1.3 -2,-0.3 -22,-0.1 -0.467 39.2-109.1 -89.5 167.0 -11.0 25.5 -61.5 918 307 C R H >> S+ 0 0 52 -216,-1.8 4,-1.6 1,-0.2 3,-0.5 0.960 111.9 55.7 -57.7 -57.9 -7.4 24.7 -60.4 919 308 C E H >> S+ 0 0 108 1,-0.3 4,-1.3 2,-0.2 3,-0.5 0.882 111.6 40.4 -45.1 -55.1 -5.8 25.3 -63.7 920 309 C T H 3> S+ 0 0 3 1,-0.2 4,-1.3 2,-0.2 -1,-0.3 0.765 107.0 65.2 -74.2 -22.3 -7.1 28.9 -64.3 921 310 C A H S- 0 0 80 -2,-0.2 2,-1.7 1,-0.2 3,-1.1 0.200 72.5 -49.4 -64.8-168.9 -36.9 -5.6 -46.0 931 6 D D T 3> S+ 0 0 59 1,-0.3 4,-2.1 2,-0.1 3,-0.4 0.287 100.4 119.0 -53.5 18.4 -38.5 -8.6 -47.8 932 7 D I H 3> + 0 0 10 -2,-1.7 4,-2.5 1,-0.3 -1,-0.3 0.831 63.9 62.4 -59.5 -30.4 -40.4 -5.9 -49.5 933 8 D R H <> S+ 0 0 178 -3,-1.1 4,-2.3 1,-0.2 -1,-0.3 0.933 103.1 48.4 -62.0 -42.1 -38.9 -7.1 -52.7 934 9 D L H > S+ 0 0 63 -3,-0.4 4,-2.6 1,-0.2 5,-0.3 0.932 111.3 50.1 -64.1 -40.2 -40.5 -10.4 -52.3 935 10 D I H X S+ 0 0 2 -4,-2.1 4,-1.1 1,-0.2 -1,-0.2 0.892 109.4 51.1 -61.9 -41.5 -43.8 -8.7 -51.5 936 11 D V H X S+ 0 0 23 -4,-2.5 4,-1.2 -5,-0.2 -1,-0.2 0.890 109.7 51.5 -63.7 -40.8 -43.5 -6.6 -54.6 937 12 D K H >X S+ 0 0 77 -4,-2.3 4,-1.6 1,-0.2 3,-0.9 0.952 107.1 49.1 -63.7 -47.5 -42.8 -9.7 -56.6 938 13 D I H 3X S+ 0 0 1 -4,-2.6 4,-1.9 1,-0.3 5,-0.3 0.772 103.1 65.8 -65.9 -19.3 -45.8 -11.6 -55.5 939 14 D A H 3X>S+ 0 0 10 -4,-1.1 4,-2.1 -5,-0.3 5,-0.5 0.914 100.4 49.7 -63.0 -42.6 -47.7 -8.5 -56.3 940 15 D Q H S+ 0 0 42 -4,-1.2 4,-2.2 -3,-0.9 5,-1.5 0.963 109.8 50.6 -60.4 -55.1 -46.9 -9.1 -59.9 941 16 D L H X5S+ 0 0 4 -4,-1.6 6,-1.3 3,-0.2 4,-0.7 0.958 118.3 34.6 -44.0 -68.9 -48.0 -12.7 -59.9 942 17 D Y H <5S+ 0 0 5 -4,-1.9 -1,-0.2 4,-0.2 -2,-0.2 0.825 132.1 30.1 -63.9 -34.8 -51.5 -12.2 -58.3 943 18 D Y H <5S+ 0 0 7 -4,-2.1 -3,-0.2 -5,-0.3 -2,-0.2 0.870 127.8 34.3 -96.1 -46.5 -52.2 -8.8 -60.0 944 19 D E H < - 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0 0 49 -5,-0.5 -1,-0.3 -6,-0.3 -2,-0.2 -0.492 68.4-113.0 -63.5 137.7 -44.1 -20.0 -49.3 959 34 D Y - 0 0 204 -2,-0.2 2,-3.2 1,-0.2 -1,-0.1 0.461 41.2-139.7 -54.7 6.9 -46.6 -21.3 -46.8 960 35 D R S > S+ 0 0 99 1,-0.3 4,-2.1 -7,-0.2 5,-0.2 0.017 92.9 77.5 68.7 -55.7 -49.1 -19.1 -48.6 961 36 D T H > S+ 0 0 101 -2,-3.2 4,-2.5 1,-0.3 -1,-0.3 0.905 95.7 57.3 -58.8 -31.7 -51.0 -17.7 -45.6 962 37 D T H > S+ 0 0 43 1,-0.2 4,-2.6 2,-0.2 -1,-0.3 0.898 100.8 57.3 -60.8 -38.2 -47.9 -15.8 -45.7 963 38 D I H > S+ 0 0 1 2,-0.2 4,-2.5 1,-0.2 -2,-0.2 0.924 104.9 46.5 -61.0 -46.4 -49.0 -14.9 -49.2 964 39 D S H X S+ 0 0 38 -4,-2.1 4,-2.5 1,-0.2 -1,-0.2 0.941 112.3 52.8 -63.2 -41.3 -52.3 -13.4 -48.2 965 40 D R H X S+ 0 0 152 -4,-2.5 4,-2.3 -5,-0.2 -2,-0.2 0.935 111.4 45.6 -57.9 -46.1 -50.5 -11.5 -45.5 966 41 D L H X S+ 0 0 4 -4,-2.6 4,-2.6 2,-0.2 -1,-0.2 0.876 109.6 53.2 -65.8 -38.8 -48.0 -10.1 -47.9 967 42 D L H X S+ 0 0 6 -4,-2.5 4,-0.9 1,-0.2 -1,-0.2 0.924 110.5 49.9 -62.4 -41.5 -50.6 -9.2 -50.5 968 43 D K H >X S+ 0 0 123 -4,-2.5 4,-1.6 -5,-0.2 3,-0.8 0.937 110.3 48.9 -62.6 -45.7 -52.4 -7.4 -47.8 969 44 D R H 3X S+ 0 0 53 -4,-2.3 4,-2.1 1,-0.2 6,-0.3 0.927 103.7 58.9 -63.8 -41.8 -49.4 -5.5 -46.7 970 45 D G H 3<>S+ 0 0 5 -4,-2.6 6,-2.3 1,-0.2 5,-1.1 0.760 108.2 47.4 -60.2 -24.2 -48.3 -4.4 -50.1 971 46 D R H X<5S+ 0 0 67 -4,-0.9 3,-0.9 -3,-0.8 -1,-0.2 0.881 112.4 45.0 -83.5 -44.0 -51.6 -2.6 -50.6 972 47 D E H 3<5S+ 0 0 131 -4,-1.6 -2,-0.2 1,-0.2 -3,-0.1 0.856 108.9 55.8 -73.4 -36.0 -51.8 -0.8 -47.3 973 48 D Q T 3<5S- 0 0 29 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.1 0.213 113.2-115.0 -84.0 16.9 -48.2 0.4 -47.2 974 49 D G T < 5S+ 0 0 24 -3,-0.9 3,-0.2 2,-0.3 -3,-0.2 0.735 83.8 122.8 58.1 25.0 -48.7 2.1 -50.6 975 50 D I S + 0 0 51 -934,-1.5 3,-0.8 -2,-0.7 -973,-0.1 -0.478 23.7 176.6 -61.8 96.3 -62.5 4.4 -62.4 982 57 D Y T > S+ 0 0 107 -2,-1.3 3,-0.5 1,-0.2 -1,-0.2 0.848 74.1 54.8 -71.3 -35.7 -66.1 4.2 -61.1 983 58 D D T 3> + 0 0 23 1,-0.2 4,-2.0 -3,-0.1 5,-0.4 0.110 68.3 123.4 -87.0 22.3 -67.3 6.9 -63.6 984 59 D Y H <> S+ 0 0 57 -3,-0.8 4,-0.9 1,-0.2 -1,-0.2 0.844 75.6 46.3 -54.9 -32.6 -66.0 5.0 -66.6 985 60 D N H <> S+ 0 0 56 -3,-0.5 4,-2.3 2,-0.2 -1,-0.2 0.970 113.3 40.3 -80.3 -52.1 -69.4 5.0 -68.1 986 61 D E H > S+ 0 0 95 1,-0.2 4,-3.3 2,-0.2 5,-0.2 0.902 113.8 53.6 -66.0 -42.1 -70.8 8.6 -67.7 987 62 D N H X S+ 0 0 12 -4,-2.0 4,-1.6 1,-0.2 -1,-0.2 0.902 111.1 48.3 -54.9 -41.5 -67.5 10.3 -68.5 988 63 D L H X S+ 0 0 53 -4,-0.9 4,-1.8 -5,-0.4 -2,-0.2 0.923 112.3 46.6 -68.7 -43.9 -67.4 8.3 -71.8 989 64 D W H X S+ 0 0 144 -4,-2.3 4,-2.3 1,-0.2 3,-0.3 0.961 111.7 51.8 -62.6 -48.6 -70.9 9.1 -72.7 990 65 D L H X S+ 0 0 16 -4,-3.3 4,-1.9 1,-0.2 -1,-0.2 0.804 106.6 55.3 -56.0 -32.9 -70.3 12.8 -71.9 991 66 D E H X S+ 0 0 48 -4,-1.6 4,-2.2 -5,-0.2 -1,-0.2 0.913 108.1 47.7 -67.1 -41.3 -67.2 12.7 -74.1 992 67 D Q H X S+ 0 0 103 -4,-1.8 4,-2.1 -3,-0.3 -2,-0.2 0.870 110.6 51.2 -70.9 -37.1 -69.3 11.4 -77.1 993 68 D Q H X S+ 0 0 45 -4,-2.3 4,-3.5 2,-0.2 5,-0.3 0.917 108.6 51.3 -64.1 -44.1 -72.0 14.0 -76.6 994 69 D L H X S+ 0 0 0 -4,-1.9 4,-2.0 1,-0.2 6,-0.4 0.933 111.3 48.3 -59.1 -45.2 -69.5 16.9 -76.5 995 70 D K H X>S+ 0 0 71 -4,-2.2 4,-1.7 1,-0.2 5,-0.7 0.913 115.8 45.7 -57.0 -42.6 -68.0 15.5 -79.7 996 71 D Q H <5S+ 0 0 152 -4,-2.1 -2,-0.2 2,-0.2 -1,-0.2 0.930 113.7 44.8 -71.7 -48.9 -71.5 15.3 -81.2 997 72 D K H <5S+ 0 0 120 -4,-3.5 -1,-0.2 1,-0.2 -2,-0.2 0.889 130.3 23.1 -61.8 -41.3 -72.9 18.7 -80.1 998 73 D F H <5S- 0 0 22 -4,-2.0 -2,-0.2 -5,-0.3 -1,-0.2 0.475 99.2-120.4-112.1 -3.4 -69.8 20.7 -81.1 999 74 D G T <5 + 0 0 47 -4,-1.7 2,-0.3 -5,-0.3 -3,-0.2 0.951 46.2 178.0 62.0 46.5 -68.1 18.5 -83.7 1000 75 D L < - 0 0 14 -5,-0.7 223,-0.2 -6,-0.4 -1,-0.2 -0.611 34.7-140.3 -77.2 142.8 -64.9 18.2 -81.7 1001 76 D K S S- 0 0 107 221,-0.7 2,-0.3 -2,-0.3 222,-0.2 0.926 86.8 -3.3 -60.8 -49.6 -62.1 16.0 -83.1 1002 77 D E E -l 1223 0R 42 220,-0.6 222,-1.1 -3,-0.1 2,-0.3 -0.980 65.0-174.6-145.5 156.9 -61.5 14.8 -79.5 1003 78 D A E -l 1224 0R 5 -2,-0.3 2,-0.4 220,-0.2 222,-0.2 -0.957 5.6-166.1-159.8 136.1 -62.7 15.3 -76.0 1004 79 D V E -l 1225 0R 12 220,-2.7 222,-2.7 -2,-0.3 2,-0.5 -0.981 2.6-165.8-129.4 136.5 -61.9 14.2 -72.4 1005 80 D V E -l 1226 0R 4 -2,-0.4 222,-0.3 220,-0.2 2,-0.2 -0.938 9.9-167.9-126.1 105.2 -63.9 14.6 -69.3 1006 81 D A E -l 1227 0R 2 220,-2.3 222,-1.0 -2,-0.5 2,-0.3 -0.598 4.1-169.6 -90.3 152.3 -62.1 14.0 -66.0 1007 82 D S - 0 0 25 220,-0.2 2,-0.4 -2,-0.2 -24,-0.1 -0.998 7.4-177.7-143.4 145.4 -64.0 13.6 -62.8 1008 83 D S - 0 0 35 -2,-0.3 8,-0.1 1,-0.1 7,-0.1 -0.945 23.6-149.1-147.8 125.6 -62.9 13.5 -59.3 1009 84 D D S S+ 0 0 137 -2,-0.4 2,-0.6 2,-0.1 -1,-0.1 0.906 82.0 87.1 -59.0 -45.2 -64.8 13.0 -56.1 1010 85 D G - 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