==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=15-FEB-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR 17-SEP-12 4H4E . COMPND 2 MOLECULE: 4-HYDROXY-3-METHYLBUT-2-ENYL DIPHOSPHATE REDUCTAS . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR I.SPAN,W.EISENREICH,J.JAUCH,A.BACHER,M.GROLL . 619 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 27884.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 422 68.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 96 15.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.6 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 . 28 4.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 63 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 200 32.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 1.6 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 2 2 1 3 0 0 2 2 2 0 4 2 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 4 8 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 . 0 0 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 1 0 4 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 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 58 0, 0.0 287,-1.9 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 136.1 -37.7 -11.2 11.0 2 2 A Q E -a 261 0A 84 258,-2.8 260,-2.8 285,-0.2 2,-0.5 -0.770 360.0-151.8 -95.8 140.6 -35.3 -10.7 8.2 3 3 A I E -ab 262 290A 0 286,-0.5 288,-2.8 -2,-0.4 2,-0.4 -0.944 12.5-170.4-111.1 124.5 -31.5 -10.6 9.0 4 4 A L E -ab 263 291A 2 258,-2.4 260,-2.3 -2,-0.5 2,-0.4 -0.897 9.9-148.6-115.6 139.7 -29.2 -8.5 6.7 5 5 A L E -ab 264 292A 8 286,-2.6 288,-3.0 -2,-0.4 260,-0.2 -0.962 16.6-127.3-106.9 136.8 -25.4 -8.6 6.8 6 6 A A - 0 0 0 258,-2.6 201,-0.1 -2,-0.4 289,-0.1 -0.372 28.3-119.9 -79.4 147.3 -23.3 -5.5 6.0 7 7 A N S S+ 0 0 52 287,-0.3 289,-0.5 1,-0.2 2,-0.1 -0.949 90.8 26.3-139.7 125.2 -20.6 -5.8 3.4 8 8 A P S S+ 0 0 8 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 0.523 87.5 139.7 -74.3 162.9 -17.7 -5.3 3.9 9 9 A R + 0 0 47 -2,-0.1 258,-0.2 2,-0.1 263,-0.1 -0.942 39.0 29.3-152.6 169.2 -17.6 -6.0 7.7 10 10 A G S S+ 0 0 8 256,-2.5 256,-0.1 -2,-0.3 193,-0.1 -0.206 94.8 24.7 79.5-161.0 -15.1 -7.8 10.0 11 11 A F - 0 0 65 259,-0.6 258,-0.2 258,-0.1 2,-0.2 0.062 58.3-160.1 -55.0 135.2 -11.4 -8.1 9.6 12 12 A C > - 0 0 23 256,-1.3 4,-2.3 1,-0.0 5,-0.2 -0.499 36.8 -95.1 -95.2-175.5 -9.3 -5.7 7.7 13 13 A A H > S+ 0 0 8 1,-0.2 4,-2.0 2,-0.2 289,-0.4 0.848 121.1 51.7 -74.2 -33.4 -5.8 -6.3 6.3 14 14 A G H > S+ 0 0 5 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.870 111.9 46.9 -70.0 -37.3 -3.9 -4.8 9.2 15 15 A V H > S+ 0 0 14 2,-0.2 4,-2.7 1,-0.2 5,-0.3 0.934 111.3 50.4 -73.0 -41.4 -5.8 -6.9 11.8 16 16 A D H X S+ 0 0 82 -4,-2.3 4,-2.1 1,-0.2 -2,-0.2 0.918 113.4 46.3 -65.3 -40.3 -5.4 -10.1 9.9 17 17 A R H X S+ 0 0 16 -4,-2.0 4,-2.1 -5,-0.2 -1,-0.2 0.912 112.9 49.6 -63.7 -45.7 -1.6 -9.5 9.5 18 18 A A H X S+ 0 0 0 -4,-2.1 4,-1.8 2,-0.2 -2,-0.2 0.886 110.9 48.6 -64.0 -40.3 -1.2 -8.5 13.3 19 19 A I H X S+ 0 0 12 -4,-2.7 4,-2.9 1,-0.2 5,-0.2 0.949 111.8 49.8 -68.4 -38.7 -3.1 -11.6 14.6 20 20 A S H X S+ 0 0 31 -4,-2.1 4,-2.9 -5,-0.3 5,-0.3 0.873 105.7 57.2 -66.9 -33.4 -1.0 -13.8 12.3 21 21 A I H X S+ 0 0 0 -4,-2.1 4,-2.2 2,-0.2 -1,-0.2 0.930 111.2 41.8 -60.0 -49.8 2.2 -12.2 13.6 22 22 A V H X S+ 0 0 0 -4,-1.8 4,-2.7 2,-0.2 -2,-0.2 0.932 117.1 48.6 -65.9 -45.7 1.4 -13.1 17.3 23 23 A E H X S+ 0 0 64 -4,-2.9 4,-2.1 2,-0.2 -2,-0.2 0.938 113.2 46.1 -59.0 -41.8 0.1 -16.6 16.3 24 24 A N H X S+ 0 0 46 -4,-2.9 4,-2.7 -5,-0.2 5,-0.3 0.924 111.6 51.7 -72.7 -39.7 3.2 -17.3 14.2 25 25 A A H X>S+ 0 0 0 -4,-2.2 4,-2.7 -5,-0.3 5,-0.5 0.911 109.5 50.2 -60.6 -43.7 5.5 -16.0 16.9 26 26 A L H X5S+ 0 0 18 -4,-2.7 4,-1.3 1,-0.2 -1,-0.2 0.889 113.4 47.2 -57.8 -35.8 3.8 -18.3 19.4 27 27 A A H <5S+ 0 0 82 -4,-2.1 -2,-0.2 -5,-0.2 -1,-0.2 0.879 118.2 39.2 -75.1 -34.8 4.3 -21.2 16.9 28 28 A I H <5S+ 0 0 98 -4,-2.7 -2,-0.2 -5,-0.1 -3,-0.2 0.913 132.6 19.0 -84.8 -42.9 8.0 -20.5 16.2 29 29 A Y H <5S- 0 0 118 -4,-2.7 -3,-0.2 -5,-0.3 -2,-0.2 0.604 97.7-135.1-108.0 -11.7 9.3 -19.5 19.7 30 30 A G << - 0 0 31 -4,-1.3 -1,-0.1 -5,-0.5 -3,-0.1 -0.003 48.0 -4.6 74.1 170.5 6.6 -20.9 22.1 31 31 A A S S+ 0 0 67 1,-0.1 23,-0.1 -4,-0.1 2,-0.1 -0.469 101.3 51.3 -69.8 151.8 5.1 -19.1 25.1 32 32 A P + 0 0 68 0, 0.0 2,-0.5 0, 0.0 36,-0.4 0.605 57.6 165.9 -90.5 149.2 5.5 -16.6 26.4 33 33 A I E -e 54 0B 0 20,-1.3 22,-2.7 34,-0.1 2,-0.4 -0.999 29.2-141.2-111.5 122.7 5.3 -14.0 23.6 34 34 A Y E -ef 55 69B 35 34,-2.6 36,-2.3 -2,-0.5 2,-0.4 -0.690 16.2-167.0 -85.2 143.3 5.0 -10.6 25.0 35 35 A V E -ef 56 70B 0 20,-2.7 22,-2.5 -2,-0.4 2,-0.9 -0.987 19.6-133.5-132.4 125.8 2.7 -8.1 23.3 36 36 A R E S-ef 57 71B 36 34,-2.7 36,-1.6 -2,-0.4 22,-0.2 -0.711 79.5 -14.6 -80.7 108.2 2.6 -4.4 23.9 37 37 A H S S- 0 0 26 20,-2.5 20,-0.1 -2,-0.9 21,-0.1 0.329 111.7 -48.3 78.9 155.3 -1.1 -3.4 24.2 38 38 A E - 0 0 45 1,-0.2 35,-0.1 18,-0.1 3,-0.1 -0.312 58.7-128.1 -49.9 130.6 -3.9 -5.7 23.1 39 39 A V S S- 0 0 0 33,-0.1 34,-2.0 1,-0.1 2,-0.3 0.861 90.6 -4.2 -59.2 -39.4 -2.8 -6.7 19.6 40 40 A V S S- 0 0 2 2,-0.2 2,-2.1 32,-0.1 -1,-0.1 -0.929 89.7 -98.8-139.7 162.5 -6.2 -5.6 18.2 41 41 A H S S+ 0 0 9 -2,-0.3 181,-0.7 -3,-0.1 2,-0.4 -0.491 80.9 114.9 -87.2 73.6 -9.1 -4.3 20.3 42 42 A N > - 0 0 0 -2,-2.1 4,-2.9 1,-0.1 5,-0.2 -0.952 52.9-155.2-145.5 115.4 -11.1 -7.5 20.5 43 43 A R H > S+ 0 0 105 -2,-0.4 4,-3.2 2,-0.2 5,-0.3 0.873 96.5 51.3 -55.6 -45.4 -11.8 -9.4 23.7 44 44 A Y H > S+ 0 0 104 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.937 114.8 41.9 -64.5 -43.9 -12.3 -12.8 21.9 45 45 A V H > S+ 0 0 8 224,-0.2 4,-2.4 2,-0.2 -2,-0.2 0.938 118.9 45.7 -61.5 -47.9 -9.0 -12.5 19.9 46 46 A V H X S+ 0 0 1 -4,-2.9 4,-2.6 1,-0.2 5,-0.2 0.952 113.2 48.4 -66.9 -49.2 -7.1 -11.2 23.0 47 47 A D H X S+ 0 0 80 -4,-3.2 4,-2.4 1,-0.2 -1,-0.2 0.903 112.3 51.9 -56.9 -41.6 -8.5 -13.8 25.4 48 48 A S H X S+ 0 0 33 -4,-2.1 4,-1.2 -5,-0.3 -1,-0.2 0.917 111.1 44.8 -56.4 -54.0 -7.7 -16.6 22.9 49 49 A L H <>S+ 0 0 1 -4,-2.4 5,-2.5 1,-0.2 -1,-0.2 0.855 111.7 53.5 -66.8 -33.6 -4.1 -15.5 22.5 50 50 A R H ><5S+ 0 0 113 -4,-2.6 3,-1.9 1,-0.2 -1,-0.2 0.931 106.2 51.7 -62.9 -48.8 -3.6 -15.1 26.3 51 51 A E H 3<5S+ 0 0 162 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.778 109.6 52.0 -62.9 -26.1 -4.9 -18.7 26.9 52 52 A R T 3<5S- 0 0 117 -4,-1.2 -1,-0.3 -5,-0.2 -2,-0.2 0.335 132.4 -91.9 -87.3 3.4 -2.2 -19.7 24.2 53 53 A G T < 5S+ 0 0 18 -3,-1.9 -20,-1.3 1,-0.4 2,-0.3 0.613 78.0 138.2 103.6 8.8 0.5 -17.8 26.1 54 54 A A E < -e 33 0B 1 -5,-2.5 2,-0.5 -22,-0.2 -1,-0.4 -0.700 40.1-151.4 -75.2 138.8 0.7 -14.3 24.7 55 55 A I E -e 34 0B 68 -22,-2.7 -20,-2.7 -2,-0.3 2,-0.4 -0.980 4.0-148.9-115.8 125.5 1.1 -11.9 27.6 56 56 A F E +e 35 0B 28 -2,-0.5 2,-0.3 -22,-0.2 -20,-0.2 -0.751 22.3 175.3 -98.5 126.4 -0.3 -8.4 27.0 57 57 A I E -e 36 0B 6 -22,-2.5 -20,-2.5 -2,-0.4 3,-0.1 -0.870 30.6-150.3-129.9 158.8 1.5 -5.5 28.8 58 58 A E S S+ 0 0 96 -2,-0.3 2,-0.4 1,-0.2 -1,-0.1 0.814 83.0 41.0 -98.2 -32.1 1.2 -1.7 28.7 59 59 A Q S > S- 0 0 117 1,-0.1 3,-2.4 -23,-0.0 -1,-0.2 -0.930 71.0-134.2-123.3 140.6 4.8 -0.8 29.5 60 60 A I G > S+ 0 0 2 -2,-0.4 3,-2.4 1,-0.3 -1,-0.1 0.799 105.2 72.0 -60.5 -30.0 8.2 -2.3 28.3 61 61 A S G 3 S+ 0 0 79 1,-0.3 -1,-0.3 -3,-0.0 0, 0.0 0.635 89.5 62.4 -63.1 -10.5 9.3 -2.2 31.9 62 62 A E G < S+ 0 0 102 -3,-2.4 -1,-0.3 2,-0.1 -2,-0.2 0.521 90.1 87.6 -82.2 -9.3 6.8 -5.1 32.4 63 63 A V S < S- 0 0 5 -3,-2.4 26,-0.1 -4,-0.2 6,-0.0 -0.815 76.0-126.8-100.6 135.8 8.9 -7.3 30.0 64 64 A P > - 0 0 61 0, 0.0 3,-1.1 0, 0.0 -2,-0.1 -0.263 33.1 -91.8 -75.6 151.8 11.8 -9.5 31.0 65 65 A D T 3 S+ 0 0 111 1,-0.2 3,-0.1 24,-0.1 24,-0.1 -0.335 111.7 25.6 -54.7 146.9 15.4 -9.5 29.4 66 66 A G T 3 S+ 0 0 51 1,-0.2 -1,-0.2 22,-0.1 23,-0.1 0.476 96.2 132.4 76.7 1.4 15.8 -12.0 26.4 67 67 A A < - 0 0 14 -3,-1.1 23,-2.8 1,-0.0 2,-0.5 -0.331 60.6-117.5 -80.8 167.2 12.0 -12.0 25.7 68 68 A I E - g 0 90B 19 -36,-0.4 -34,-2.6 21,-0.2 2,-0.4 -0.920 32.7-171.0-103.6 133.1 10.2 -11.6 22.4 69 69 A L E -fg 34 91B 0 21,-2.8 23,-2.0 -2,-0.5 2,-0.4 -0.977 8.0-163.0-127.4 133.6 8.0 -8.5 22.3 70 70 A I E -fg 35 92B 0 -36,-2.3 -34,-2.7 -2,-0.4 2,-0.3 -0.967 16.6-136.1-116.8 132.1 5.5 -7.6 19.5 71 71 A F E -fg 36 93B 2 21,-2.0 23,-2.0 -2,-0.4 -34,-0.1 -0.761 33.0-108.2 -81.6 145.1 4.1 -4.1 19.2 72 72 A S > - 0 0 1 -36,-1.6 3,-1.7 -2,-0.3 -33,-0.1 -0.050 28.9-102.3 -69.6 168.0 0.3 -4.0 18.5 73 73 A A T 3 S+ 0 0 10 -34,-2.0 23,-2.4 1,-0.3 26,-0.1 0.701 116.6 70.4 -66.2 -19.6 -1.3 -3.1 15.2 74 74 A H T 3 S- 0 0 24 -35,-0.3 -1,-0.3 21,-0.2 55,-0.1 0.707 103.5-129.5 -72.7 -17.4 -2.1 0.4 16.6 75 75 A G < - 0 0 2 -3,-1.7 2,-0.3 54,-0.1 54,-0.2 -0.065 15.6-109.9 93.4 173.5 1.7 1.4 16.5 76 76 A V - 0 0 3 53,-0.2 53,-0.1 52,-0.1 2,-0.0 -0.910 25.5 -98.7-142.2 164.0 4.0 2.9 19.2 77 77 A S > - 0 0 23 -2,-0.3 4,-2.4 1,-0.1 56,-0.2 -0.290 36.5-111.1 -76.4 163.5 5.9 6.1 19.9 78 78 A Q H > S+ 0 0 73 54,-1.8 4,-3.3 51,-0.2 5,-0.2 0.869 120.1 59.0 -61.2 -36.0 9.5 6.5 19.1 79 79 A A H > S+ 0 0 69 53,-0.4 4,-2.1 2,-0.2 -1,-0.2 0.902 107.2 44.8 -59.3 -41.7 10.1 6.6 22.8 80 80 A V H > S+ 0 0 16 2,-0.2 4,-2.8 1,-0.2 5,-0.2 0.937 115.0 48.9 -67.1 -45.1 8.5 3.1 23.2 81 81 A R H X S+ 0 0 62 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.916 113.5 46.0 -63.0 -43.9 10.5 1.8 20.2 82 82 A N H X S+ 0 0 82 -4,-3.3 4,-2.1 2,-0.2 -1,-0.2 0.877 110.2 53.5 -68.5 -35.1 13.7 3.2 21.5 83 83 A E H < S+ 0 0 81 -4,-2.1 4,-0.4 -5,-0.2 -2,-0.2 0.925 113.0 43.6 -64.9 -45.7 13.1 1.9 25.0 84 84 A A H ><>S+ 0 0 1 -4,-2.8 3,-1.2 1,-0.2 5,-0.6 0.910 112.9 54.8 -56.3 -44.1 12.5 -1.7 23.5 85 85 A K H 3<5S+ 0 0 155 -4,-2.4 -2,-0.2 1,-0.3 -1,-0.2 0.850 106.7 48.6 -65.2 -37.9 15.6 -1.1 21.3 86 86 A S T 3<5S+ 0 0 100 -4,-2.1 -1,-0.3 -5,-0.1 2,-0.2 0.535 102.8 78.1 -82.9 -4.1 17.9 -0.4 24.2 87 87 A R T < 5S- 0 0 69 -3,-1.2 -22,-0.0 -4,-0.4 -3,-0.0 -0.531 99.4-102.3 -96.2 170.6 16.7 -3.4 26.1 88 88 A D T 5S+ 0 0 108 -2,-0.2 2,-0.1 2,-0.1 -22,-0.1 0.286 78.9 132.4 -80.8 19.6 17.8 -7.0 25.5 89 89 A L < - 0 0 20 -5,-0.6 2,-0.6 -23,-0.1 -21,-0.2 -0.339 58.1-136.9 -78.7 139.9 14.4 -7.7 23.6 90 90 A T E -g 68 0B 69 -23,-2.8 -21,-2.8 -2,-0.1 2,-0.4 -0.907 35.3-159.6 -89.0 122.0 13.8 -9.4 20.2 91 91 A V E -g 69 0B 49 -2,-0.6 2,-0.4 -23,-0.2 -21,-0.2 -0.833 20.8-177.3-110.3 136.4 11.1 -7.1 18.7 92 92 A F E -g 70 0B 22 -23,-2.0 -21,-2.0 -2,-0.4 2,-0.6 -0.959 21.5-140.4-121.9 147.4 8.6 -7.8 15.9 93 93 A D E +g 71 0B 43 -2,-0.4 -21,-0.1 -23,-0.2 -23,-0.1 -0.921 23.2 176.8-115.5 115.2 6.4 -5.0 14.8 94 94 A A + 0 0 0 -23,-2.0 -76,-0.1 -2,-0.6 -22,-0.1 0.312 34.5 140.2 -96.8 9.6 2.7 -5.7 14.0 95 95 A T - 0 0 3 1,-0.1 -22,-0.2 -21,-0.1 -21,-0.2 -0.258 63.2-106.3 -51.9 136.6 1.9 -2.0 13.3 96 96 A C >> - 0 0 18 -23,-2.4 4,-2.3 1,-0.2 3,-1.7 -0.391 19.6-125.9 -65.8 139.6 -0.4 -1.7 10.4 97 97 A P H 3> S+ 0 0 29 0, 0.0 4,-1.9 0, 0.0 -1,-0.2 0.815 110.8 58.3 -52.4 -33.2 1.4 -0.4 7.2 98 98 A L H 3> S+ 0 0 48 2,-0.2 4,-0.6 1,-0.2 -2,-0.1 0.684 107.6 46.0 -72.4 -20.4 -1.4 2.3 6.9 99 99 A V H X> S+ 0 0 6 -3,-1.7 4,-2.5 2,-0.2 3,-0.5 0.845 108.9 55.3 -82.7 -43.1 -0.5 3.6 10.4 100 100 A T H 3X S+ 0 0 43 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.906 102.2 58.7 -55.8 -35.0 3.2 3.5 9.6 101 101 A K H 3X S+ 0 0 107 -4,-1.9 4,-1.0 1,-0.2 -1,-0.2 0.906 108.4 43.7 -63.2 -39.4 2.5 5.7 6.6 102 102 A V H XX S+ 0 0 0 -4,-0.6 4,-1.9 -3,-0.5 3,-0.6 0.910 110.0 57.1 -71.1 -39.1 1.1 8.4 8.8 103 103 A H H 3X S+ 0 0 7 -4,-2.5 4,-2.5 1,-0.3 -2,-0.2 0.919 103.3 54.2 -58.6 -39.6 4.0 8.0 11.3 104 104 A M H 3X S+ 0 0 106 -4,-2.4 4,-1.8 1,-0.2 -1,-0.3 0.823 106.8 50.7 -66.3 -32.2 6.5 8.7 8.6 105 105 A E H S+ 0 0 6 -4,-2.1 5,-2.3 2,-0.2 4,-0.7 0.872 110.1 54.3 -64.4 -36.0 7.6 17.4 9.9 110 110 A S H ><5S+ 0 0 7 -4,-2.2 3,-2.3 1,-0.2 -2,-0.2 0.974 104.7 53.1 -59.7 -56.1 9.5 16.9 13.1 111 111 A R H 3<5S+ 0 0 173 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.786 113.1 46.5 -49.8 -29.8 12.8 16.8 11.2 112 112 A R H 3<5S- 0 0 147 -4,-1.1 -1,-0.3 -5,-0.2 -2,-0.2 0.543 106.1-126.7 -89.0 -11.1 11.8 20.1 9.7 113 113 A G T <<5 + 0 0 20 -3,-2.3 2,-0.4 -4,-0.7 -3,-0.2 0.778 63.1 141.3 62.5 35.0 10.6 21.8 12.9 114 114 A E < - 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0 0 1 -3,-2.0 4,-2.0 1,-0.2 5,-0.1 -0.797 51.2-167.2 -84.5 109.9 -12.7 -0.7 19.6 226 226 A S H > S+ 0 0 12 -2,-0.9 4,-2.1 1,-0.2 -1,-0.2 0.917 85.5 47.9 -60.8 -50.4 -12.8 2.9 18.2 227 227 A N H > S+ 0 0 16 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.852 110.7 52.2 -64.8 -30.5 -13.8 1.9 14.6 228 228 A S H > S+ 0 0 0 2,-0.2 4,-1.9 1,-0.2 3,-0.3 0.908 107.3 52.9 -71.4 -39.1 -16.5 -0.4 15.9 229 229 A N H X S+ 0 0 56 -4,-2.0 4,-2.8 1,-0.2 -2,-0.2 0.918 104.6 57.2 -63.0 -35.3 -18.0 2.4 18.0 230 230 A R H X S+ 0 0 35 -4,-2.1 4,-2.3 1,-0.2 -1,-0.2 0.859 104.1 51.8 -63.9 -31.6 -18.1 4.6 14.9 231 231 A L H X S+ 0 0 2 -4,-1.3 4,-1.9 -3,-0.3 -1,-0.2 0.932 112.1 44.7 -72.8 -41.3 -20.2 2.1 13.1 232 232 A A H X S+ 0 0 6 -4,-1.9 4,-2.4 2,-0.2 -2,-0.2 0.939 113.5 50.9 -64.1 -46.0 -22.8 2.0 15.9 233 233 A E H X S+ 0 0 41 -4,-2.8 4,-2.2 2,-0.2 -2,-0.2 0.905 106.8 55.2 -57.2 -42.6 -22.7 5.8 16.2 234 234 A L H X S+ 0 0 18 -4,-2.3 4,-1.2 1,-0.2 -1,-0.2 0.928 110.4 43.7 -56.3 -49.1 -23.3 6.1 12.5 235 235 A A H <>S+ 0 0 0 -4,-1.9 5,-2.0 1,-0.2 -1,-0.2 0.870 112.0 54.4 -63.2 -39.7 -26.5 3.9 12.6 236 236 A Q H ><5S+ 0 0 101 -4,-2.4 3,-1.9 1,-0.2 -2,-0.2 0.878 104.7 53.4 -63.1 -39.6 -27.7 5.7 15.8 237 237 A R H 3<5S+ 0 0 139 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.788 102.1 59.5 -68.7 -22.9 -27.4 9.1 14.0 238 238 A M T 3<5S- 0 0 68 -4,-1.2 -1,-0.3 -5,-0.2 -2,-0.2 0.394 125.8-105.1 -79.8 2.0 -29.6 7.7 11.2 239 239 A G T < 5S+ 0 0 64 -3,-1.9 2,-0.3 1,-0.3 -3,-0.2 0.607 80.2 127.2 87.8 13.6 -32.3 7.1 13.9 240 240 A K < - 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0 0 10 -3,-1.6 2,-0.5 -4,-0.3 3,-0.0 -0.494 58.2-153.9 -69.4 122.5 -28.2 -9.7 22.6 252 252 A Q > - 0 0 118 -2,-0.3 3,-1.8 1,-0.1 4,-0.5 -0.853 15.5-134.5 -91.3 131.7 -31.3 -8.7 24.8 253 253 A E G >> S+ 0 0 106 -2,-0.5 3,-1.5 1,-0.3 4,-1.4 0.840 101.8 65.5 -60.5 -30.2 -34.5 -10.1 23.3 254 254 A E G 34 S+ 0 0 113 1,-0.3 -1,-0.3 2,-0.2 3,-0.1 0.817 90.4 67.3 -60.4 -25.1 -36.3 -6.7 23.7 255 255 A W G <4 S+ 0 0 21 -3,-1.8 -1,-0.3 1,-0.2 -2,-0.2 0.769 116.1 22.6 -69.7 -23.5 -33.9 -5.2 21.2 256 256 A V T X4 S+ 0 0 6 -3,-1.5 3,-2.1 -4,-0.5 -1,-0.2 0.393 83.8 131.8-123.9 0.3 -35.4 -7.3 18.4 257 257 A K T 3< S- 0 0 131 -4,-1.4 3,-0.1 1,-0.3 29,-0.1 -0.353 90.9 -4.2 -56.7 123.3 -38.9 -8.2 19.6 258 258 A E T 3 S+ 0 0 166 1,-0.2 2,-0.4 -2,-0.1 -1,-0.3 0.760 96.0 142.5 61.7 25.1 -41.3 -7.4 16.7 259 259 A V < - 0 0 20 -3,-2.1 -1,-0.2 1,-0.1 3,-0.2 -0.816 38.3-161.0 -92.7 132.0 -38.6 -5.9 14.6 260 260 A K S S+ 0 0 164 -2,-0.4 -258,-2.8 1,-0.3 2,-0.4 0.710 76.1 28.2 -84.0 -27.8 -39.1 -6.8 11.0 261 261 A C E -a 2 0A 10 -260,-0.2 -46,-2.3 26,-0.0 -45,-1.1 -0.932 63.7-178.5-139.8 120.2 -35.5 -6.2 9.8 262 262 A V E -ad 3 216A 0 -260,-2.8 -258,-2.4 -2,-0.4 2,-0.3 -0.931 12.6-154.1-116.8 136.7 -32.3 -6.5 11.9 263 263 A G E -ad 4 217A 0 -47,-2.9 -45,-2.9 -2,-0.4 2,-0.4 -0.868 4.7-161.7-110.2 150.5 -28.9 -5.7 10.5 264 264 A V E +ad 5 218A 0 -260,-2.3 -258,-2.6 -2,-0.3 2,-0.3 -0.993 15.7 162.0-132.2 133.2 -25.5 -7.1 11.7 265 265 A T E - 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