==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER METAL TRANSPORT 16-NOV-07 3BE6 . COMPND 2 MOLECULE: PUTATIVE IRON COMPOUND-BINDING PROTEIN OF ABC TRA . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI O157:H7 EDL933; . AUTHOR R.SHI,A.MATTE,M.CYGLER,MONTREAL-KINGSTON BACTERIAL STRUCTURA . 1172 4 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 45459.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 790 67.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 107 9.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 75 6.4 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 . 8 0.7 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 . 2 0.2 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 . 65 5.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 143 12.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 334 28.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 28 2.4 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 12 7 8 1 0 2 3 3 1 3 0 0 4 0 0 0 0 4 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 8 9 3 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 0 PARALLEL BRIDGES PER LADDER . 3 4 5 5 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 ANTIPARALLEL BRIDGES PER LADDER . 8 6 0 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 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 19 A E 0 0 224 0, 0.0 2,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 122.2 -16.4 -28.5 -68.7 2 20 A P - 0 0 101 0, 0.0 16,-2.4 0, 0.0 17,-0.5 -0.330 360.0-165.2 -61.5 144.7 -17.7 -25.0 -68.5 3 21 A V E -A 17 0A 92 14,-0.3 2,-0.3 15,-0.2 12,-0.1 -0.882 13.9-166.4-137.3 154.5 -17.0 -22.9 -71.6 4 22 A Q E -A 16 0A 45 12,-2.9 12,-3.1 -2,-0.3 2,-0.6 -0.960 24.0-120.7-139.4 157.0 -17.0 -19.2 -72.8 5 23 A V E -A 15 0A 90 -2,-0.3 2,-0.4 10,-0.2 10,-0.2 -0.910 30.0-170.4 -99.4 126.0 -16.8 -17.4 -76.1 6 24 A F E -A 14 0A 4 8,-3.0 8,-3.0 -2,-0.6 2,-0.7 -0.964 15.7-145.1-118.6 130.1 -13.9 -15.0 -76.3 7 25 A T E -A 13 0A 66 -2,-0.4 6,-0.2 6,-0.2 107,-0.1 -0.856 24.2-157.4 -94.3 112.0 -13.4 -12.5 -79.1 8 26 A D > - 0 0 2 4,-2.1 3,-1.8 -2,-0.7 108,-0.2 -0.134 34.3 -91.2 -83.3-178.0 -9.7 -12.2 -79.9 9 27 A D T 3 S+ 0 0 28 106,-2.9 107,-0.1 1,-0.3 -1,-0.1 0.431 125.4 59.0 -80.4 4.0 -7.9 -9.3 -81.6 10 28 A L T 3 S- 0 0 93 105,-0.3 -1,-0.3 2,-0.1 3,-0.1 0.264 119.8-110.1-102.6 6.7 -8.3 -10.9 -85.0 11 29 A G < + 0 0 48 -3,-1.8 2,-0.2 1,-0.3 -2,-0.1 0.565 68.9 150.6 74.4 11.3 -12.1 -10.7 -84.5 12 30 A R - 0 0 52 103,-0.1 -4,-2.1 1,-0.1 2,-0.9 -0.549 45.3-137.6 -77.4 136.6 -12.3 -14.5 -84.1 13 31 A K E -A 7 0A 145 -2,-0.2 2,-0.5 -6,-0.2 -6,-0.2 -0.830 30.8-174.6 -96.8 103.1 -15.1 -15.9 -81.9 14 32 A V E -A 6 0A 12 -8,-3.0 -8,-3.0 -2,-0.9 2,-0.6 -0.864 24.1-140.8-113.3 125.4 -13.3 -18.7 -80.0 15 33 A T E +A 5 0A 78 -2,-0.5 -10,-0.2 -10,-0.2 -2,-0.0 -0.740 37.5 168.7 -82.0 118.8 -14.9 -21.1 -77.6 16 34 A V E -A 4 0A 0 -12,-3.1 -12,-2.9 -2,-0.6 77,-0.1 -0.843 39.7 -81.9-130.3 160.0 -12.5 -21.5 -74.7 17 35 A P E -A 3 0A 23 0, 0.0 -14,-0.3 0, 0.0 -1,-0.1 -0.328 27.1-135.8 -58.6 145.7 -12.5 -23.1 -71.2 18 36 A A S S+ 0 0 21 -16,-2.4 -15,-0.2 1,-0.3 -13,-0.0 0.842 106.8 19.5 -64.1 -34.8 -14.0 -21.0 -68.5 19 37 A H S S- 0 0 110 -17,-0.5 -1,-0.3 117,-0.0 115,-0.1 -0.742 86.7-155.5-139.7 87.0 -11.0 -22.2 -66.5 20 38 A P - 0 0 6 0, 0.0 3,-0.2 0, 0.0 73,-0.0 -0.382 10.8-173.9 -67.6 138.8 -8.1 -23.4 -68.7 21 39 A K S S+ 0 0 163 1,-0.2 2,-0.3 -2,-0.1 113,-0.0 0.605 74.8 41.0-106.6 -18.6 -5.8 -25.9 -67.0 22 40 A R S S+ 0 0 112 20,-0.1 70,-2.2 2,-0.0 71,-1.3 -0.746 70.8 177.8-137.4 84.7 -3.1 -26.3 -69.8 23 41 A I E -b 93 0B 4 18,-0.4 20,-2.4 -2,-0.3 21,-1.1 -0.732 15.6-157.0 -94.1 134.8 -2.2 -23.1 -71.5 24 42 A V E -bc 94 44B 0 69,-2.5 71,-2.7 -2,-0.4 2,-0.4 -0.960 13.4-157.5-106.4 127.0 0.5 -22.8 -74.3 25 43 A S E -bc 95 45B 0 19,-2.6 21,-1.4 -2,-0.5 71,-0.2 -0.884 14.8-161.9-108.6 132.5 2.0 -19.3 -74.7 26 44 A L S S+ 0 0 0 69,-2.4 2,-0.3 -2,-0.4 71,-0.1 0.294 77.9 46.9 -96.3 11.2 3.7 -18.1 -77.9 27 45 A H >> - 0 0 13 68,-0.2 5,-2.5 19,-0.1 4,-1.6 -0.878 60.3-157.4-153.4 124.3 5.5 -15.2 -76.3 28 46 A D T 4>S+ 0 0 0 -2,-0.3 5,-2.1 3,-0.2 -1,-0.1 0.956 94.6 31.4 -60.0 -56.1 7.6 -15.0 -73.1 29 47 A L T 45S+ 0 0 30 3,-0.2 243,-0.3 1,-0.2 -1,-0.2 0.879 124.3 41.7 -70.8 -43.9 7.4 -11.3 -72.4 30 48 A D T 45S+ 0 0 38 3,-0.1 -1,-0.2 2,-0.1 -2,-0.2 0.756 135.7 5.4 -81.3 -29.1 3.9 -10.4 -73.8 31 49 A I T X5S+ 0 0 5 -4,-1.6 4,-2.4 3,-0.1 -3,-0.2 0.714 121.1 56.3-124.9 -51.1 2.0 -13.5 -72.6 32 50 A T H > S+ 0 0 0 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.908 111.8 52.8 -51.9 -43.3 1.3 -11.9 -67.3 35 53 A L H <>S+ 0 0 0 -4,-2.4 5,-2.5 2,-0.2 4,-0.4 0.919 109.4 48.1 -57.9 -46.5 0.0 -15.5 -67.1 36 54 A I H ><5S+ 0 0 25 -4,-2.5 3,-1.3 1,-0.2 -1,-0.2 0.924 111.4 50.1 -59.3 -46.5 2.5 -16.3 -64.3 37 55 A E H 3<5S+ 0 0 29 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.846 107.8 54.4 -60.8 -36.3 1.5 -13.1 -62.4 38 56 A L T 3<5S- 0 0 2 -4,-2.2 -1,-0.3 -5,-0.2 -2,-0.2 0.492 119.8-110.6 -76.2 -5.8 -2.2 -14.0 -62.8 39 57 A G T < 5S+ 0 0 55 -3,-1.3 -3,-0.2 -4,-0.4 -2,-0.1 0.614 93.8 102.1 85.4 14.3 -1.5 -17.4 -61.2 40 58 A V < - 0 0 30 -5,-2.5 -4,-0.2 -6,-0.2 -3,-0.1 -0.512 53.2-173.8-125.9 63.4 -2.1 -19.4 -64.4 41 59 A P - 0 0 68 0, 0.0 -18,-0.4 0, 0.0 -8,-0.1 -0.248 29.0-110.0 -58.9 143.7 1.5 -20.2 -65.7 42 60 A P - 0 0 4 0, 0.0 -18,-0.2 0, 0.0 3,-0.1 -0.348 8.1-136.1 -71.4 155.8 1.6 -21.9 -69.1 43 61 A V S S+ 0 0 25 -20,-2.4 31,-2.4 1,-0.2 2,-0.3 0.608 94.3 20.6 -82.2 -15.7 2.6 -25.6 -69.5 44 62 A A E S-cd 24 74B 0 -21,-1.1 -19,-2.6 29,-0.3 2,-0.3 -0.985 74.6-178.0-152.5 146.6 4.7 -24.6 -72.5 45 63 A S E -cd 25 75B 0 29,-2.9 31,-2.0 -2,-0.3 32,-0.4 -0.997 30.3-113.6-149.2 147.7 6.2 -21.3 -73.6 46 64 A H + 0 0 3 -21,-1.4 2,-0.3 -2,-0.3 32,-0.2 -0.341 48.3 159.6 -60.3 153.7 8.2 -19.4 -76.2 47 65 A G - 0 0 0 30,-1.6 10,-0.2 10,-0.1 2,-0.2 -0.931 37.0 -78.5-162.3-171.1 11.6 -18.2 -74.9 48 66 A R E -F 56 0C 72 8,-3.4 8,-2.0 -2,-0.3 2,-0.4 -0.638 31.5-145.6-101.8 160.8 15.1 -17.1 -75.9 49 67 A T E -F 55 0C 66 -2,-0.2 6,-0.2 6,-0.2 5,-0.0 -0.992 5.4-148.0-130.4 130.2 18.1 -19.2 -77.0 50 68 A R > - 0 0 115 4,-2.7 3,-2.7 -2,-0.4 4,-0.0 -0.594 35.4-103.4 -90.1 159.4 21.7 -18.5 -76.3 51 69 A P T 3 S+ 0 0 147 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.730 121.6 60.0 -54.9 -24.7 24.5 -19.5 -78.7 52 70 A D T 3 S- 0 0 129 2,-0.1 -3,-0.0 1,-0.0 0, 0.0 0.431 122.1-106.5 -82.9 0.4 25.4 -22.5 -76.4 53 71 A G S < S+ 0 0 42 -3,-2.7 2,-0.1 1,-0.3 -1,-0.0 0.410 74.0 138.8 91.7 -1.5 21.9 -23.9 -76.9 54 72 A S - 0 0 40 -5,-0.0 -4,-2.7 1,-0.0 2,-0.3 -0.448 39.1-146.5 -74.3 151.7 20.6 -22.9 -73.4 55 73 A H E +F 49 0C 76 -6,-0.2 2,-0.3 -2,-0.1 -6,-0.2 -0.902 18.8 172.8-125.6 149.1 17.0 -21.5 -73.2 56 74 A F E -F 48 0C 45 -8,-2.0 -8,-3.4 -2,-0.3 2,-0.6 -0.996 37.0-115.2-154.0 151.5 15.3 -19.0 -71.0 57 75 A I >> - 0 0 2 -2,-0.3 3,-2.2 -10,-0.2 4,-0.5 -0.809 50.3-111.4 -82.5 118.2 12.1 -17.1 -70.5 58 76 A R T 34 S- 0 0 34 -2,-0.6 -25,-0.1 1,-0.3 -1,-0.0 -0.353 96.5 -7.3 -59.9 126.2 13.1 -13.4 -71.0 59 77 A S T 3> S+ 0 0 5 -2,-0.1 4,-2.6 1,-0.1 5,-0.4 0.447 102.4 124.4 66.2 4.1 12.8 -11.6 -67.6 60 78 A G H <>>S+ 0 0 1 -3,-2.2 4,-2.2 2,-0.2 5,-1.2 0.962 76.1 33.4 -57.3 -61.0 11.2 -14.8 -66.2 61 79 A A H X5S+ 0 0 14 -4,-0.5 4,-0.8 4,-0.3 381,-0.2 0.930 120.3 52.1 -63.0 -45.0 13.6 -15.4 -63.3 62 80 A L H 45S+ 0 0 22 1,-0.2 -2,-0.2 2,-0.2 -1,-0.2 0.874 123.3 25.1 -59.5 -43.2 14.1 -11.7 -62.6 63 81 A L H <5S+ 0 0 3 -4,-2.6 -1,-0.2 3,-0.1 -2,-0.2 0.669 142.3 11.6-100.7 -20.2 10.5 -10.7 -62.4 64 82 A T H <5S- 0 0 18 -4,-2.2 -3,-0.2 -5,-0.4 375,-0.2 0.521 87.8-120.8-133.8 -17.9 8.7 -13.9 -61.4 65 83 A G S < - 0 0 11 -2,-0.5 3,-0.7 -7,-0.2 6,-0.3 -0.874 59.0 -96.7-143.3 176.3 12.2 -20.1 -65.8 68 86 A F G > S+ 0 0 27 -2,-0.3 3,-0.8 1,-0.2 -12,-0.1 0.855 118.2 56.7 -64.0 -34.8 12.6 -23.3 -67.9 69 87 A D G 3 S+ 0 0 120 1,-0.2 -1,-0.2 -14,-0.2 -13,-0.0 0.597 114.3 35.2 -80.0 -10.2 15.3 -24.7 -65.6 70 88 A N G < S+ 0 0 51 -3,-0.7 2,-0.3 3,-0.1 -1,-0.2 0.184 116.1 50.7-125.2 16.6 13.3 -24.6 -62.4 71 89 A S S < S- 0 0 42 -3,-0.8 -5,-0.0 -4,-0.3 0, 0.0 -0.856 82.0-110.5-143.6 173.6 9.8 -25.4 -63.6 72 90 A S S S+ 0 0 119 -2,-0.3 2,-0.5 2,-0.1 -4,-0.1 0.269 72.7 126.6 -92.2 9.7 7.8 -27.9 -65.7 73 91 A I - 0 0 13 -6,-0.3 -29,-0.3 -29,-0.1 2,-0.3 -0.583 57.3-136.6 -69.9 120.1 7.2 -25.3 -68.4 74 92 A A E -d 44 0B 44 -31,-2.4 -29,-2.9 -2,-0.5 2,-0.5 -0.577 9.9-124.5 -80.8 139.4 8.3 -26.8 -71.7 75 93 A F E -d 45 0B 57 -2,-0.3 -29,-0.2 -31,-0.2 3,-0.1 -0.727 26.8-179.4 -81.4 128.5 10.4 -24.7 -74.2 76 94 A I - 0 0 2 -31,-2.0 6,-3.6 -2,-0.5 -30,-0.2 0.406 50.8 -72.3-111.3 -0.3 8.7 -24.6 -77.6 77 95 A G - 0 0 9 -32,-0.4 -30,-1.6 4,-0.2 -1,-0.4 -0.549 21.9-129.0 129.1 165.3 11.1 -22.5 -79.6 78 96 A T S S+ 0 0 44 2,-0.4 3,-0.1 -32,-0.2 -32,-0.1 0.716 100.1 5.9-113.7 -57.8 12.4 -18.9 -80.2 79 97 A A S S+ 0 0 72 1,-0.3 2,-0.4 21,-0.0 22,-0.3 0.831 135.8 30.0 -90.3 -85.2 12.1 -18.3 -83.9 80 98 A D S S- 0 0 128 21,-0.1 -2,-0.4 1,-0.0 -1,-0.3 -0.641 88.1-128.9 -77.9 128.7 10.3 -21.3 -85.4 81 99 A I - 0 0 18 -2,-0.4 2,-1.1 -4,-0.2 -4,-0.2 -0.615 15.5-121.1 -81.6 135.5 7.9 -22.9 -83.0 82 100 A D > - 0 0 78 -6,-3.6 4,-1.6 -2,-0.3 3,-0.3 -0.671 25.0-169.6 -77.4 99.6 8.1 -26.7 -82.4 83 101 A I H > S+ 0 0 43 -2,-1.1 4,-2.6 1,-0.2 5,-0.2 0.890 85.5 56.4 -59.5 -41.4 4.6 -27.8 -83.4 84 102 A E H > S+ 0 0 159 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.877 105.4 52.2 -56.9 -40.8 5.3 -31.3 -82.0 85 103 A A H > S+ 0 0 19 -3,-0.3 4,-1.1 2,-0.2 -1,-0.2 0.854 108.7 49.9 -66.1 -36.9 6.1 -29.7 -78.6 86 104 A I H >< S+ 0 0 0 -4,-1.6 3,-0.7 2,-0.2 4,-0.4 0.964 113.1 46.1 -64.5 -50.6 2.8 -27.8 -78.6 87 105 A V H >< S+ 0 0 79 -4,-2.6 3,-1.8 1,-0.2 -2,-0.2 0.920 110.1 54.6 -55.3 -46.7 0.9 -31.0 -79.4 88 106 A A H 3< S+ 0 0 74 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.761 99.9 61.2 -59.5 -28.4 2.9 -32.9 -76.7 89 107 A A T << S- 0 0 10 -4,-1.1 -1,-0.3 -3,-0.7 -2,-0.2 0.571 98.6-141.6 -77.0 -9.5 1.9 -30.3 -74.1 90 108 A K < - 0 0 160 -3,-1.8 -3,-0.1 -4,-0.4 -2,-0.1 0.937 26.0-162.4 47.0 61.9 -1.8 -31.2 -74.7 91 109 A P - 0 0 17 0, 0.0 -68,-0.2 0, 0.0 3,-0.1 -0.364 31.0-165.2 -72.7 152.2 -3.1 -27.6 -74.4 92 110 A D S S+ 0 0 45 -70,-2.2 2,-0.3 1,-0.3 -69,-0.2 0.375 86.9 25.6-104.7 -3.4 -6.7 -26.7 -73.7 93 111 A L E -b 23 0B 0 -71,-1.3 -69,-2.5 18,-0.1 2,-0.5 -0.932 64.0-162.6-157.8 133.2 -5.9 -23.1 -74.8 94 112 A I E -be 24 113B 0 18,-2.6 20,-2.6 -2,-0.3 2,-0.5 -0.983 10.0-163.4-116.5 128.9 -3.2 -21.6 -77.0 95 113 A I E +be 25 114B 0 -71,-2.7 -69,-2.4 -2,-0.5 2,-0.2 -0.950 19.0 158.3-115.1 125.4 -2.4 -17.9 -76.8 96 114 A T E - e 0 115B 2 18,-3.1 20,-2.6 -2,-0.5 -69,-0.1 -0.672 24.9-138.2-130.5-175.4 -0.5 -16.1 -79.5 97 115 A E > - 0 0 9 18,-0.3 3,-1.9 -2,-0.2 20,-0.2 -0.968 32.4 -98.9-148.7 159.6 -0.0 -12.5 -80.8 98 116 A P T 3 S+ 0 0 65 0, 0.0 19,-0.1 0, 0.0 17,-0.0 0.696 115.0 59.6 -56.0 -26.0 0.2 -10.7 -84.2 99 117 A T T 3 S+ 0 0 94 2,-0.0 2,-0.1 0, 0.0 18,-0.0 0.643 85.9 97.0 -81.0 -11.5 4.0 -10.6 -84.4 100 118 A R < - 0 0 71 -3,-1.9 -73,-0.0 1,-0.1 -21,-0.0 -0.402 65.5-148.3 -74.5 154.0 4.3 -14.4 -84.2 101 119 A N + 0 0 123 -22,-0.3 -1,-0.1 -2,-0.1 -21,-0.1 0.446 59.9 110.4-110.3 -0.5 4.8 -16.3 -87.4 102 120 A T S S- 0 0 15 1,-0.1 -2,-0.1 -76,-0.1 2,-0.0 -0.631 79.1-107.6 -71.0 124.8 3.0 -19.7 -86.6 103 121 A P >> - 0 0 73 0, 0.0 4,-2.1 0, 0.0 3,-0.6 -0.312 13.4-140.9 -59.8 133.2 -0.2 -19.8 -88.7 104 122 A I H 3> S+ 0 0 40 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.894 103.3 60.6 -56.7 -41.4 -3.4 -19.4 -86.8 105 123 A E H 34 S+ 0 0 139 1,-0.2 4,-0.4 2,-0.2 -1,-0.2 0.803 107.3 45.0 -59.4 -32.1 -5.0 -22.1 -89.1 106 124 A R H X> S+ 0 0 130 -3,-0.6 3,-0.9 2,-0.2 4,-0.7 0.925 112.9 49.3 -74.4 -48.7 -2.4 -24.6 -87.8 107 125 A L H >X S+ 0 0 0 -4,-2.1 4,-1.7 1,-0.2 3,-1.3 0.884 104.9 57.8 -58.0 -42.0 -2.7 -23.6 -84.1 108 126 A E H 3< S+ 0 0 90 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.727 97.6 62.5 -66.6 -19.8 -6.5 -23.9 -84.2 109 127 A K H <4 S+ 0 0 159 -3,-0.9 -1,-0.3 -4,-0.4 -2,-0.2 0.787 108.1 44.1 -69.8 -27.6 -6.3 -27.5 -85.3 110 128 A I H << S- 0 0 50 -3,-1.3 -2,-0.2 -4,-0.7 -1,-0.1 0.913 129.8 -32.4 -82.4 -47.9 -4.5 -28.3 -82.0 111 129 A A S < S- 0 0 8 -4,-1.7 -1,-0.3 -17,-0.0 -18,-0.1 -0.961 85.6 -55.1-164.2 164.0 -6.6 -26.4 -79.5 112 130 A P - 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0 0 0 -3,-1.3 4,-2.3 -4,-0.3 3,-0.2 -0.973 62.0-160.8-126.6 118.6 29.7 -19.6 13.8 1135 272 D T H > S+ 0 0 54 -2,-0.5 4,-1.8 1,-0.2 6,-0.2 0.826 97.6 60.8 -62.0 -31.1 29.8 -21.9 10.8 1136 273 D A H 4>S+ 0 0 0 -35,-0.2 5,-3.5 2,-0.2 6,-0.3 0.912 107.7 42.7 -59.8 -44.8 27.8 -19.2 9.0 1137 274 D d H >45S+ 0 0 12 4,-0.2 3,-1.2 -3,-0.2 5,-0.3 0.923 113.3 51.6 -68.2 -45.8 30.6 -16.7 9.5 1138 275 D R H 3<5S+ 0 0 129 -4,-2.3 -1,-0.2 -7,-0.5 -2,-0.2 0.806 113.8 45.6 -58.6 -32.1 33.3 -19.2 8.5 1139 276 D S T 3<5S- 0 0 53 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.350 119.1-102.9 -99.5 3.3 31.4 -20.1 5.3 1140 277 D G T < 5S+ 0 0 0 -3,-1.2 -3,-0.2 -4,-0.3 -2,-0.1 0.827 88.9 116.1 78.2 33.8 30.6 -16.5 4.1 1141 278 D R < + 0 0 67 -5,-3.5 -37,-2.3 -6,-0.2 2,-0.6 -0.083 36.3 114.0-123.6 30.3 26.9 -16.6 5.2 1142 279 D Y E -s 1104 0X 1 -262,-0.4 2,-0.5 -6,-0.3 -37,-0.2 -0.929 51.4-163.6 -99.7 120.9 27.1 -13.8 7.8 1143 280 D V E -s 1105 0X 0 -39,-3.0 -37,-2.6 -2,-0.6 2,-0.6 -0.930 11.9-151.7-120.0 125.3 25.1 -10.9 6.5 1144 281 D L E -s 1106 0X 2 -266,-3.1 2,-0.4 -2,-0.5 -37,-0.2 -0.860 16.5-172.1 -99.9 123.6 25.2 -7.3 7.7 1145 282 D I E -s 1107 0X 1 -39,-3.0 -37,-1.6 -2,-0.6 2,-0.2 -0.895 33.6 -99.9-116.4 140.4 22.0 -5.3 7.3 1146 283 D S E > -s 1108 0X 6 -2,-0.4 4,-2.3 -39,-0.2 3,-0.5 -0.415 25.3-154.7 -59.7 122.4 21.5 -1.6 7.9 1147 284 D R H > S+ 0 0 27 -39,-2.5 4,-2.7 1,-0.2 5,-0.2 0.820 90.5 67.6 -69.1 -31.0 19.9 -1.1 11.3 1148 285 D E H 4 S+ 0 0 13 -40,-0.5 4,-0.2 1,-0.2 -1,-0.2 0.843 112.8 32.9 -59.2 -31.3 18.3 2.2 10.3 1149 286 D E H >4 S+ 0 0 11 -3,-0.5 3,-0.7 2,-0.1 -2,-0.2 0.888 119.6 49.7 -87.3 -45.7 16.1 0.2 7.9 1150 287 D A H 3< S+ 0 0 0 -4,-2.3 -86,-1.9 1,-0.2 -85,-0.6 0.829 103.8 59.2 -64.2 -34.8 15.7 -3.0 9.9 1151 288 D I T 3< S+ 0 0 24 -4,-2.7 2,-0.5 -88,-0.2 -1,-0.2 0.653 84.2 87.7 -77.3 -20.4 14.7 -1.3 13.2 1152 289 D S S < S- 0 0 0 -3,-0.7 2,-1.7 -4,-0.2 -88,-0.2 -0.716 71.2-144.4 -82.1 124.9 11.6 0.5 12.0 1153 290 D N + 0 0 3 -2,-0.5 2,-0.3 -90,-0.1 -1,-0.1 -0.538 58.4 124.7 -84.3 69.1 8.5 -1.7 12.2 1154 291 D S S > S- 0 0 0 -2,-1.7 4,-2.2 1,-0.1 -150,-0.2 -0.869 74.9-118.4-127.9 157.8 7.1 -0.2 9.0 1155 292 D F H > S+ 0 0 12 -2,-0.3 4,-1.8 2,-0.2 5,-0.1 0.846 116.2 59.3 -64.9 -31.8 5.9 -1.6 5.6 1156 293 D A H > S+ 0 0 6 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.940 107.9 46.0 -56.8 -47.6 8.7 0.4 3.9 1157 294 D S H > S+ 0 0 0 1,-0.2 4,-2.7 2,-0.2 -2,-0.2 0.896 106.5 57.2 -63.7 -44.4 11.2 -1.5 6.0 1158 295 D L H X S+ 0 0 0 -4,-2.2 4,-2.7 1,-0.2 -1,-0.2 0.892 106.9 50.7 -54.0 -41.6 9.5 -4.9 5.4 1159 296 D G H X S+ 0 0 4 -4,-1.8 4,-2.1 2,-0.2 -1,-0.2 0.918 110.7 48.0 -61.7 -44.7 10.0 -4.3 1.6 1160 297 D L H X S+ 0 0 6 -4,-1.6 4,-1.7 2,-0.2 -2,-0.2 0.870 113.5 48.1 -65.1 -39.0 13.7 -3.5 2.1 1161 298 D X H X S+ 0 0 0 -4,-2.7 4,-3.0 2,-0.2 5,-0.2 0.931 110.0 51.4 -66.5 -47.5 14.2 -6.6 4.3 1162 299 D A H X S+ 0 0 6 -4,-2.7 4,-2.3 1,-0.2 -2,-0.2 0.902 109.9 49.4 -57.4 -43.9 12.4 -8.9 1.8 1163 300 D A H X S+ 0 0 1 -4,-2.1 4,-1.9 2,-0.2 -1,-0.2 0.894 114.0 45.1 -64.8 -41.9 14.5 -7.7 -1.1 1164 301 D Q H X S+ 0 0 1 -4,-1.7 4,-2.5 2,-0.2 5,-0.3 0.892 111.0 52.6 -70.5 -40.7 17.8 -8.2 0.8 1165 302 D I H X S+ 0 0 1 -4,-3.0 4,-2.4 1,-0.2 5,-0.5 0.937 109.1 52.3 -57.2 -46.5 16.8 -11.6 2.1 1166 303 D Q H X>S+ 0 0 9 -4,-2.3 4,-2.5 -5,-0.2 5,-0.6 0.944 116.1 36.0 -55.2 -54.6 16.0 -12.7 -1.4 1167 304 D S H X5S+ 0 0 2 -4,-1.9 4,-0.8 3,-0.2 -316,-0.3 0.838 117.1 51.6 -76.0 -32.0 19.3 -11.7 -3.0 1168 305 D Q H <5S+ 0 0 1 -4,-2.5 4,-0.2 -5,-0.2 -1,-0.2 0.906 122.7 29.9 -69.0 -40.8 21.6 -12.6 0.0 1169 306 D I H <5S+ 0 0 23 -4,-2.4 -2,-0.2 -5,-0.3 -3,-0.2 0.914 139.1 18.8 -84.0 -46.2 20.1 -16.1 0.4 1170 307 D A H <5S+ 0 0 24 -4,-2.5 -3,-0.2 -5,-0.5 -2,-0.1 0.582 124.3 50.5-103.6 -14.8 19.2 -17.0 -3.2 1171 308 D G S <